3-{[(4-chlorophenyl)sulfanyl]methyl}benzoic acid

• ChemBase ID: 234308
• Molecular Formular: C14H11ClO2S
• Molecular Mass: 278.75394
• Monoisotopic Mass: 278.01682827
• SMILES: C(=O)(c1cc(CSc2ccc(Cl)cc2)ccc1)O
• Canonical SMILES: Clc1ccc(cc1)SCc1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H11ClO2S/c15-12-4-6-13(7-5-12)18-9-10-2-1-3-11(8-10)14(16)17/h1-8H,9H2,(H,16,17)
• InChIKey: SMSWCDAPANKIOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-chlorophenyl)sulfanyl]methyl}benzoic acid
• IUPAC Traditional name: 3-{[(4-chlorophenyl)sulfanyl]methyl}benzoic acid
• Synonyms: 3-{[(4-chlorophenyl)thio]methyl}benzoic acid

Database IDs

• CAS Number: 30082-41-8
• MDL Number: MFCD05841607
• PubChem SID: 164290218
• PubChem CID: 3744050

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.0351195
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0079913
• LogD (pH = 7.4): 1.3452048
• Log P: 4.4837856
• Molar Refractivity: 75.5397 cm^3
• Polarizability: 28.991077 Å^3
• Polar Surface Area: 37.3 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.781

Product Information

• Purity: 95%