Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-29 23:11:33 UTC |
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Update Date | 2021-09-29 23:11:33 UTC |
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HMDB ID | HMDB0304933 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 3- Allylphenol sulfate |
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Description | [3-(prop-2-en-1-yl)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 [3-(prop-2-en-1-yl)phenyl]oxidanesulfonic acid. |
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Structure | OS(=O)(=O)OC1=CC=CC(CC=C)=C1 InChI=1S/C9H10O4S/c1-2-4-8-5-3-6-9(7-8)13-14(10,11)12/h2-3,5-7H,1,4H2,(H,10,11,12) |
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Synonyms | Value | Source |
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[3-(Prop-2-en-1-yl)phenyl]oxidanesulfonate | Generator | [3-(Prop-2-en-1-yl)phenyl]oxidanesulphonate | Generator | [3-(Prop-2-en-1-yl)phenyl]oxidanesulphonic acid | Generator | 3- Allylphenol sulfuric acid | Generator | 3- Allylphenol sulphate | Generator | 3- Allylphenol sulphuric acid | Generator |
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Chemical Formula | C9H10O4S |
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Average Molecular Weight | 214.24 |
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Monoisotopic Molecular Weight | 214.029979976 |
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IUPAC Name | [3-(prop-2-en-1-yl)phenyl]oxidanesulfonic acid |
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Traditional Name | [3-(prop-2-en-1-yl)phenyl]oxidanesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | OS(=O)(=O)OC1=CC=CC(CC=C)=C1 |
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InChI Identifier | InChI=1S/C9H10O4S/c1-2-4-8-5-3-6-9(7-8)13-14(10,11)12/h2-3,5-7H,1,4H2,(H,10,11,12) |
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InChI Key | TWEFFSVOCVXBPV-UHFFFAOYSA-N |
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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
- Phenoxy compound
- Benzenoid
- Sulfuric acid ester
- Sulfate-ester
- Sulfuric acid monoester
- Monocyclic benzene moiety
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | Not Available |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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3- Allylphenol sulfate,1TMS,isomer #1 | C=CCC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1 | 1724.6 | Semi standard non polar | 33892256 | 3- Allylphenol sulfate,1TMS,isomer #1 | C=CCC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1 | 1757.6 | Standard non polar | 33892256 | 3- Allylphenol sulfate,1TMS,isomer #1 | C=CCC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C1 | 2502.2 | Standard polar | 33892256 | 3- Allylphenol sulfate,1TBDMS,isomer #1 | C=CCC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 1973.8 | Semi standard non polar | 33892256 | 3- Allylphenol sulfate,1TBDMS,isomer #1 | C=CCC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 2005.4 | Standard non polar | 33892256 | 3- Allylphenol sulfate,1TBDMS,isomer #1 | C=CCC1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 2573.2 | Standard polar | 33892256 |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3- Allylphenol sulfate 10V, Positive-QTOF | splash10-014i-0490000000-e194cc62136a0c43957f | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3- Allylphenol sulfate 20V, Positive-QTOF | splash10-014i-3900000000-c0043671187f72dec761 | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3- Allylphenol sulfate 40V, Positive-QTOF | splash10-014i-9400000000-4cfbb760c0104b3910bc | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3- Allylphenol sulfate 10V, Negative-QTOF | splash10-03di-0090000000-89e8ea66f7a2531ed081 | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3- Allylphenol sulfate 20V, Negative-QTOF | splash10-0002-9000000000-b427a7756f10c58e2353 | 2021-10-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3- Allylphenol sulfate 40V, Negative-QTOF | splash10-0002-9100000000-1a3bf9ff74d63f396c7c | 2021-10-22 | Wishart Lab | View Spectrum |
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