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

• ChemBase ID: 251027
• Molecular Formular: C16H15NO3S
• Molecular Mass: 301.3602
• Monoisotopic Mass: 301.07726435
• SMILES: c1(C(=O)O)c(SCC(=O)Nc2ccc(cc2)C)cccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C16H15NO3S/c1-11-6-8-12(9-7-11)17-15(18)10-21-14-5-3-2-4-13(14)16(19)20/h2-9H,10H2,1H3,(H,17,18)(H,19,20)
• InChIKey: ZJQONISSTWPHPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(4-methylphenyl)carbamoyl]methyl}sulfanyl)benzoic acid
• IUPAC Traditional name: 2-({[(4-methylphenyl)carbamoyl]methyl}sulfanyl)benzoic acid
• Synonyms: 2-({2-[(4-methylphenyl)amino]-2-oxoethyl}thio)benzoic acid

Database IDs

• MDL Number: MFCD02937470
• PubChem SID: 164306937
• PubChem CID: 2565890

CALCULATED PROPERTIES

• Acid pKa: 3.3945284
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2806133
• LogD (pH = 7.4): -0.030873733
• Log P: 3.3734186
• Molar Refractivity: 85.6238 cm^3
• Polarizability: 31.942543 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 2.845

Product Information

• Purity: 95%