Record Information |
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Version | 1.0 |
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Created at | 2022-09-06 09:31:11 UTC |
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Updated at | 2022-09-06 09:31:11 UTC |
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NP-MRD ID | NP0229458 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {2,3-dibromo-6-hydroxy-4-[(sulfooxy)methyl]phenyl}oxidanesulfonic acid |
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Description | {2,3-Dibromo-6-hydroxy-4-[(sulfooxy)methyl]phenyl}oxidanesulfonic acid belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Based on a literature review very few articles have been published on {2,3-dibromo-6-hydroxy-4-[(sulfooxy)methyl]phenyl}oxidanesulfonic acid. |
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Structure | OC1=C(OS(O)(=O)=O)C(Br)=C(Br)C(COS(O)(=O)=O)=C1 InChI=1S/C7H6Br2O9S2/c8-5-3(2-17-19(11,12)13)1-4(10)7(6(5)9)18-20(14,15)16/h1,10H,2H2,(H,11,12,13)(H,14,15,16) |
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Synonyms | Value | Source |
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{2,3-dibromo-6-hydroxy-4-[(sulfooxy)methyl]phenyl}oxidanesulfonate | Generator | {2,3-dibromo-6-hydroxy-4-[(sulphooxy)methyl]phenyl}oxidanesulphonate | Generator | {2,3-dibromo-6-hydroxy-4-[(sulphooxy)methyl]phenyl}oxidanesulphonic acid | Generator |
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Chemical Formula | C7H6Br2O9S2 |
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Average Mass | 458.0400 Da |
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Monoisotopic Mass | 455.78200 Da |
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IUPAC Name | {2,3-dibromo-6-hydroxy-4-[(sulfooxy)methyl]phenyl}oxidanesulfonic acid |
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Traditional Name | {2,3-dibromo-6-hydroxy-4-[(sulfooxy)methyl]phenyl}oxidanesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | OC1=C(OS(O)(=O)=O)C(Br)=C(Br)C(COS(O)(=O)=O)=C1 |
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InChI Identifier | InChI=1S/C7H6Br2O9S2/c8-5-3(2-17-19(11,12)13)1-4(10)7(6(5)9)18-20(14,15)16/h1,10H,2H2,(H,11,12,13)(H,14,15,16) |
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InChI Key | YITOAVBSYQIYTR-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Organic sulfuric acids and derivatives |
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Sub Class | Arylsulfates |
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Direct Parent | Phenylsulfates |
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Alternative Parents | |
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Substituents | - Phenylsulfate
- 4-halophenol
- 3-halophenol
- 3-bromophenol
- 4-bromophenol
- Phenoxy compound
- 1-hydroxy-2-unsubstituted benzenoid
- Halobenzene
- Phenol
- Bromobenzene
- Sulfuric acid ester
- Benzenoid
- Alkyl sulfate
- Aryl bromide
- Aryl halide
- Monocyclic benzene moiety
- Sulfate-ester
- Sulfuric acid monoester
- Organic oxygen compound
- Organohalogen compound
- Organobromide
- Organooxygen compound
- Organic oxide
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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