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

• ChemBase ID: 228280
• Molecular Formular: C14H11ClO2S
• Molecular Mass: 278.75394
• Monoisotopic Mass: 278.01682827
• SMILES: C(=O)(c1ccc(CSc2ccc(Cl)cc2)cc1)O
• Canonical SMILES: Clc1ccc(cc1)SCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H11ClO2S/c15-12-5-7-13(8-6-12)18-9-10-1-3-11(4-2-10)14(16)17/h1-8H,9H2,(H,16,17)
• InChIKey: WLILBDMBJNDKRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(4-chlorophenyl)sulfanyl]methyl}benzoic acid
• IUPAC Traditional name: 4-{[(4-chlorophenyl)sulfanyl]methyl}benzoic acid
• Synonyms: 4-(4-Chloro-phenylsulfanylmethyl)-benzoic acid

Database IDs

• CAS Number: 88382-51-8
• MDL Number: MFCD00494342
• PubChem SID: 164284190
• PubChem CID: 366613

CALCULATED PROPERTIES

• Acid pKa: 4.0661387
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0376902
• LogD (pH = 7.4): 1.3638709
• Log P: 4.4837856
• Molar Refractivity: 75.5397 cm^3
• Polarizability: 28.991032 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 4.781

Product Information

• Purity: 95%