2-({[(3,4-dimethoxyphenyl)carbamoyl]methyl}sulfanyl)benzoic acid

• ChemBase ID: 251032
• Molecular Formular: C17H17NO5S
• Molecular Mass: 347.38558
• Monoisotopic Mass: 347.08274365
• SMILES: c1(C(=O)O)c(SCC(=O)Nc2cc(c(cc2)OC)OC)cccc1
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C17H17NO5S/c1-22-13-8-7-11(9-14(13)23-2)18-16(19)10-24-15-6-4-3-5-12(15)17(20)21/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: YMYKFTOVLBWREI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(3,4-dimethoxyphenyl)carbamoyl]methyl}sulfanyl)benzoic acid
• IUPAC Traditional name: 2-({[(3,4-dimethoxyphenyl)carbamoyl]methyl}sulfanyl)benzoic acid
• Synonyms: 2-({2-[(3,4-dimethoxyphenyl)amino]-2-oxoethyl}thio)benzoic acid

Database IDs

• MDL Number: MFCD02937486
• PubChem SID: 164306942
• PubChem CID: 2526713

CALCULATED PROPERTIES

• Acid pKa: 3.3945284
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4518493
• LogD (pH = 7.4): -0.85963774
• Log P: 2.5446546
• Molar Refractivity: 93.509 cm^3
• Polarizability: 35.24911 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.096

Product Information

• Purity: 95%