2-{[(4-fluorophenyl)methyl]sulfanyl}benzoic acid

• ChemBase ID: 311558
• Molecular Formular: C14H11FO2S
• Molecular Mass: 262.2993432
• Monoisotopic Mass: 262.04637881
• SMILES: c1(C(=O)O)c(SCc2ccc(F)cc2)cccc1
• Canonical SMILES: Fc1ccc(cc1)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C14H11FO2S/c15-11-7-5-10(6-8-11)9-18-13-4-2-1-3-12(13)14(16)17/h1-8H,9H2,(H,16,17)
• InChIKey: QIXJHCMEEJJMFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-fluorophenyl)methyl]sulfanyl}benzoic acid
• IUPAC Traditional name: 2-{[(4-fluorophenyl)methyl]sulfanyl}benzoic acid
• Synonyms: 2-[(4-fluorobenzyl)thio]benzoic acid

Database IDs

• CAS Number: 329063-99-2
• MDL Number: MFCD02063348

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9388783
• LogD (pH = 7.4): 0.6205907
• Log P: 4.022443
• Molar Refractivity: 70.9513 cm^3
• Polarizability: 26.797369 Å^3
• Polar Surface Area: 37.3 Å^2