2-{[(2-chlorophenyl)methyl]sulfanyl}benzoic acid

• ChemBase ID: 311537
• Molecular Formular: C14H11ClO2S
• Molecular Mass: 278.75394
• Monoisotopic Mass: 278.01682827
• SMILES: c1(C(=O)O)c(SCc2c(Cl)cccc2)cccc1
• Canonical SMILES: Clc1ccccc1CSc1ccccc1C(=O)O
• InChI: InChI=1S/C14H11ClO2S/c15-12-7-3-1-5-10(12)9-18-13-8-4-2-6-11(13)14(16)17/h1-8H,9H2,(H,16,17)
• InChIKey: PCTLLIWMHDNWCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-chlorophenyl)methyl]sulfanyl}benzoic acid
• IUPAC Traditional name: 2-{[(2-chlorophenyl)methyl]sulfanyl}benzoic acid
• Synonyms: 2-[(2-chlorobenzyl)thio]benzoic acid

Database IDs

• CAS Number: 440347-30-8
• MDL Number: MFCD02937468

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4001153
• LogD (pH = 7.4): 1.0819052
• Log P: 4.4837856
• Molar Refractivity: 75.5397 cm^3
• Polarizability: 29.002176 Å^3
• Polar Surface Area: 37.3 Å^2