3-Methoxy-2-[(4-methylbenzenesulfonyl)oxy]benzoic acid

HCID 323489

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Basic information

CAS: 93945-52-9
Standard SMILES: COc1cccc(C(=O)O)c1OS(=O)(=O)c1ccc(C)cc1
InChIKey: LOBKQKRRQFFDKX-UHFFFAOYSA-N
Molecular formula: C15H14O6S
Average molar mass: 322.3 g/mol
Monoisotopic mass: 322.05110934

Names & identifiers

Preferred name: 3-Methoxy-2-[(4-methylbenzenesulfonyl)oxy]benzoic acid
IUPAC: 3-methoxy-2-(4-methylphenyl)sulfonyloxybenzoic acid

Names & synonyms

MLS00311555493945-52-93-METHOXY-2-[(4-METHYLBENZENESULFONYL)OXY]BENZOIC ACIDNSC283851DTXSID20314474AKOS025129522NSC-283851SMR001831128DS-010429EN300-127229413-Methoxy-2-[(4-methylbenzene-1-sulfonyl)oxy]benzoic acidBenzoic acid,3-methoxy-2-[[(4-methylphenyl)sulfonyl]oxy]-

Database identifiers

CAS: 93945-52-9
PubChem CID: 323489
DTXSID: DTXSID20314474

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 98.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 5
Heavy atoms: 22
Formal charge: 0
Complexity: 475

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