Benzoic acid, 2-[(phenylmethyl)thio]-, methyl ester

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Basic information

CAS: 58435-43-1
Standard SMILES: COC(=O)c1ccccc1SCc1ccccc1
InChIKey: OHDNBRPHQQYIHN-UHFFFAOYSA-N
Molecular formula: C15H14O2S
Average molar mass: 258.3 g/mol
Monoisotopic mass: 258.07145086

Names & identifiers

Preferred name: Benzoic acid, 2-[(phenylmethyl)thio]-, methyl ester
IUPAC: methyl 2-benzylsulfanylbenzoate

Names & synonyms

58435-43-1Benzoic acid, 2-[(phenylmethyl)thio]-, methyl estermethyl 2-(benzylthio)benzoatemethyl 2-benzylsulfanylbenzoateMETHYL 2-(BENZYLSULFANYL)BENZOATESCHEMBL8628655DTXSID20354532OHDNBRPHQQYIHN-UHFFFAOYSA-Nmethyl 2-(phenylmethylthio)benzoateAKOS000282549ST50007255BRD-K05229970-001-01-9

Database identifiers

CAS: 58435-43-1
PubChem CID: 775668
DTXSID: DTXSID20354532
Nikkaji: J2.797.760J

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 51.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 18
Formal charge: 0
Complexity: 261

Related reactions

1 records

New reaction record

HRID 1939612As reactantuspto-grants-1997_12

Compound notes

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