4-chloro-2-{2-[(4-chlorophenyl)sulfanyl]acetamido}benzoic acid

• ChemBase ID: 233870
• Molecular Formular: C15H11Cl2NO3S
• Molecular Mass: 356.22374
• Monoisotopic Mass: 354.98366958
• SMILES: c1(c(NC(=O)CSc2ccc(Cl)cc2)cc(cc1)Cl)C(=O)O
• Canonical SMILES: O=C(Nc1cc(Cl)ccc1C(=O)O)CSc1ccc(cc1)Cl
• InChI: InChI=1S/C15H11Cl2NO3S/c16-9-1-4-11(5-2-9)22-8-14(19)18-13-7-10(17)3-6-12(13)15(20)21/h1-7H,8H2,(H,18,19)(H,20,21)
• InChIKey: TWRJYLRVPKTDEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-{2-[(4-chlorophenyl)sulfanyl]acetamido}benzoic acid
• IUPAC Traditional name: 4-chloro-2-{2-[(4-chlorophenyl)sulfanyl]acetamido}benzoic acid
• Synonyms: 4-chloro-2-({[(4-chlorophenyl)thio]acetyl}amino)benzoic acid

Database IDs

• MDL Number: MFCD01973913
• PubChem SID: 164289780
• PubChem CID: 1340752

CALCULATED PROPERTIES

• Acid pKa: 3.5562112
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7805133
• LogD (pH = 7.4): 1.3602622
• Log P: 4.7180867
• Molar Refractivity: 90.1922 cm^3
• Polarizability: 33.992664 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.508

Product Information

• Purity: 95%