| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-07-30 18:58:14 UTC |
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| Update Date | 2016-08-01 19:18:01 UTC |
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| Lmdb | LMDB00850 |
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| Secondary Accession Numbers | None |
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| Metabolite Identification |
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| Common Name | 4-Sulfobenzyl alcohol |
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| Description | 4-(hydroxymethyl)benzenesulfonic acid, also known as 4-sulfobenzyl alcohol, belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring. 4-(hydroxymethyl)benzenesulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | |
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| Synonyms | | Value | Source |
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| 4-(Hydroxymethyl)benzenesulfonate | ChEBI | | 4-Sulfobenzyl alcohol | ChEBI | | 4-(Hydroxymethyl)benzenesulphonate | Generator | | 4-(Hydroxymethyl)benzenesulphonic acid | Generator | | 4-Sulphobenzyl alcohol | Generator | | 4-(Hydroxymethyl)benzenesulfonic acid | Generator |
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| Chemical Formula | C7H8O4S |
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| Average Molecular Weight | 188.2 |
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| Monoisotopic Molecular Weight | 188.014329912 |
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| IUPAC Name | 4-(hydroxymethyl)benzene-1-sulfonic acid |
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| Traditional Name | 4-sulfobenzyl alcohol |
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| CAS Registry Number | Not Available |
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| SMILES | OCC1=CC=C(C=C1)S(O)(=O)=O |
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| InChI Identifier | InChI=1S/C7H8O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4,8H,5H2,(H,9,10,11) |
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| InChI Key | VVQVMHASNBSOOC-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Benzenesulfonic acids and derivatives |
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| Direct Parent | Benzenesulfonic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Benzenesulfonate
- Arylsulfonic acid or derivatives
- Benzenesulfonyl group
- 1-sulfo,2-unsubstituted aromatic compound
- Benzyl alcohol
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Organosulfonic acid
- Sulfonyl
- Alcohol
- Primary alcohol
- Organosulfur compound
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Aromatic alcohol
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Status | Detected but not Quantified |
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| Origin | Not Available |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | 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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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00dr-0900000000-e602ff2198d003097e10 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05fr-0900000000-0ad2f32b8bd308e99e14 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0h03-9000000000-7146b8b4a5a1c5018b95 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-863591199f03ae297005 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052r-2900000000-a2cbe6a199e401207422 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-9200000000-98063b78c5114bb347fe | Spectrum |
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