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

• ChemBase ID: 251258
• Molecular Formular: C17H15NO5S
• Molecular Mass: 345.3697
• Monoisotopic Mass: 345.06709359
• SMILES: c1(C(=O)O)c(SCC(=O)Nc2ccc(C(=O)OC)cc2)cccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C17H15NO5S/c1-23-17(22)11-6-8-12(9-7-11)18-15(19)10-24-14-5-3-2-4-13(14)16(20)21/h2-9H,10H2,1H3,(H,18,19)(H,20,21)
• InChIKey: AASLVPZFEXZXTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02073723
• PubChem SID: 164307168
• PubChem CID: 4402316

CALCULATED PROPERTIES

• Acid pKa: 3.3945284
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7706688
• LogD (pH = 7.4): -0.54081917
• Log P: 2.8634741
• Molar Refractivity: 92.6079 cm^3
• Polarizability: 34.638714 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 163°C
• Hydrophobicity(logP): 2.784

Product Information

• Purity: 95%