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

• ChemBase ID: 257765
• Molecular Formular: C15H13NO3S
• Molecular Mass: 287.33362
• Monoisotopic Mass: 287.06161428
• SMILES: C(=O)(c1ccc(CSc2ccc(C(=O)O)cc2)cc1)N
• Canonical SMILES: NC(=O)c1ccc(cc1)CSc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H13NO3S/c16-14(17)11-3-1-10(2-4-11)9-20-13-7-5-12(6-8-13)15(18)19/h1-8H,9H2,(H2,16,17)(H,18,19)
• InChIKey: QVSMWXCDPOMIQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(4-carbamoylphenyl)methyl]sulfanyl}benzoic acid
• IUPAC Traditional name: 4-{[(4-carbamoylphenyl)methyl]sulfanyl}benzoic acid
• Synonyms: 4-{[4-(aminocarbonyl)benzyl]thio}benzoic acid

Database IDs

• MDL Number: MFCD09940036
• PubChem SID: 164313675
• PubChem CID: 24700989

CALCULATED PROPERTIES

• Acid pKa: 4.093681
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3106046
• LogD (pH = 7.4): -0.37252042
• Log P: 2.7303813
• Molar Refractivity: 79.8133 cm^3
• Polarizability: 29.96704 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 304 - 306°C
• Hydrophobicity(logP): 2.589

Product Information

• Purity: 95%