2-({[(3,5-dichlorophenyl)carbamoyl]methyl}sulfanyl)benzoic acid

• ChemBase ID: 251029
• Molecular Formular: C15H11Cl2NO3S
• Molecular Mass: 356.22374
• Monoisotopic Mass: 354.98366958
• SMILES: c1(C(=O)O)c(SCC(=O)Nc2cc(cc(c2)Cl)Cl)cccc1
• Canonical SMILES: O=C(Nc1cc(Cl)cc(c1)Cl)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C15H11Cl2NO3S/c16-9-5-10(17)7-11(6-9)18-14(19)8-22-13-4-2-1-3-12(13)15(20)21/h1-7H,8H2,(H,18,19)(H,20,21)
• InChIKey: GJXUNERKGGYNER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(3,5-dichlorophenyl)carbamoyl]methyl}sulfanyl)benzoic acid
• IUPAC Traditional name: 2-({[(3,5-dichlorophenyl)carbamoyl]methyl}sulfanyl)benzoic acid
• Synonyms: 2-({2-[(3,5-dichlorophenyl)amino]-2-oxoethyl}thio)benzoic acid

Database IDs

• MDL Number: MFCD06368749
• PubChem SID: 164306939
• PubChem CID: 2446563

CALCULATED PROPERTIES

• Acid pKa: 3.3945284
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9752812
• LogD (pH = 7.4): 0.66379356
• Log P: 4.0680866
• Molar Refractivity: 90.1922 cm^3
• Polarizability: 33.998375 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.12

Product Information

• Purity: 95%