2-Methylphenyl sulfate
Basic information
- CAS
3233-56-5- Standard SMILES
Cc1ccccc1OS(=O)(=O)[O-]- InChIKey
CYGSXDXRHXMAOV-UHFFFAOYSA-M- Molecular formula
- C7H7O4S-
- Average molar mass
- 187.2 g/mol
- Monoisotopic mass
- 187.00650487
Overview
O-cresol sulfate is a phenyl sulfate oxoanion that is the conjugate base of o-cresol hydrogen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of an o-cresol hydrogen sulfate.
Names & identifiers
- Preferred name
- 2-Methylphenyl sulfate
- IUPAC
- (2-methylphenyl) sulfate
- English name
- Sulfuric acid, mono(2-methylphenyl) ester
- Molecular formula
- C7H8O4S
- Molecular weight
- 188.20102
Names & synonyms
2-Methylphenyl sulfateDTXSID40629092o-cresol hydrogen sulfateSulfuric acid, mono(2-methylphenyl) ester
Database identifiers
- CAS
3233-56-5- PubChem CID
- 22935151
- DTXSID
DTXSID40629092- ChEBI
CHEBI:133090
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 74.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- -1
- Complexity
- 215
Physicochemical properties
- FDA UNII
- 3 X87HHK9AG · 3X87HHK9AG
Chemistry & industry
Applications
Useso-Cresol sulfate is a biomarker related to CAR T cell-independent and dependent metabolic and inflammatory. o-Cresol sulfate can be used to predict patient response[1].
Additional notes
DefinitionChEBI: O-cresol hydrogen sulfate is an aryl sulfate that is o-cresol in which the phenolic hydrogen has been replaced by a sulfo group. It is functionally related to an o-cresol. It is a conjugate acid of an o-cresol sulfate.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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