o-Methoxyphenyl sulfate
Basic information
- CAS
3233-59-8- Standard SMILES
COc1ccccc1OS(=O)(=O)O- InChIKey
AQTYXAPIHMXAAV-UHFFFAOYSA-N- Molecular formula
- C7H8O5S
- Average molar mass
- 204.2 g/mol
- Monoisotopic mass
- 204.00924453
Overview
Guaiacol sulfate is an aryl sulfate that is catechol in which the two phenolic hydrogens are replaced by methyl and sulfo groups. It is a monomethoxybenzene and an aryl sulfate. It is functionally related to a catechol. It is a conjugate acid of a guaiacol sulfate(1-).
Names & identifiers
- Preferred name
- o-Methoxyphenyl sulfate
- IUPAC
- (2-methoxyphenyl) hydrogen sulfate
Names & synonyms
o-Methoxyphenyl sulfateGuaiacol sulfate3233-59-82-Methoxyphenyl sulfate(2-methoxyphenyl) hydrogen sulfate2-methoxyphenyl hydrogen sulfateGuaiacol, hydrogen sulfate19S58BLO87Phenol, o-methoxy-, hydrogen sulfatePhenol, 2-methoxy-, hydrogen sulfatePhenol, 2-methoxy-, 1-(hydrogen sulfate)o-methoxyphenyl hydrogen sulfate
Show more names
O-methylcatechol hydrogen sulfateCHEBI:133460DTXSID701009412GUAIACOL, SULFATE CONJUGATERefChem:855283DTXCID70872690995-165-7O-methoxycatechol-O-sulphate
Database identifiers
- CAS
3233-59-8- PubChem CID
- 22473
- DTXSID
DTXSID701009412- ChEBI
CHEBI:133460- UNII
- 19S58BLO87
- EC Number
- 995-165-7
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 81.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 242
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Chemistry & industry
Pharmacology
Metabolism/MetabolitesO-Methoxyphenyl sulfate is a known human metabolite of Catechol.
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Related reactions
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Compound notes
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