2-({[(3-methoxyphenyl)carbamoyl]methyl}sulfanyl)benzoic acid

• ChemBase ID: 251026
• Molecular Formular: C16H15NO4S
• Molecular Mass: 317.3596
• Monoisotopic Mass: 317.07217897
• SMILES: c1(C(=O)O)c(SCC(=O)Nc2cc(OC)ccc2)cccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C16H15NO4S/c1-21-12-6-4-5-11(9-12)17-15(18)10-22-14-8-3-2-7-13(14)16(19)20/h2-9H,10H2,1H3,(H,17,18)(H,19,20)
• InChIKey: WCWZEBSNUATZJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03765222
• PubChem SID: 164306936
• PubChem CID: 2456568

CALCULATED PROPERTIES

• Acid pKa: 3.3945284
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6095206
• LogD (pH = 7.4): -0.7019668
• Log P: 2.7023258
• Molar Refractivity: 87.0458 cm^3
• Polarizability: 32.711113 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 2.421

Product Information

• Purity: 95%