2-[(4-chlorophenyl)formamido]-4-methanesulfonylbutanoic acid

• ChemBase ID: 251584
• Molecular Formular: C12H14ClNO5S
• Molecular Mass: 319.76126
• Monoisotopic Mass: 319.02812123
• SMILES: S(=O)(=O)(CCC(NC(=O)c1ccc(cc1)Cl)C(=O)O)C
• Canonical SMILES: O=C(c1ccc(cc1)Cl)NC(C(=O)O)CCS(=O)(=O)C
• InChI: InChI=1S/C12H14ClNO5S/c1-20(18,19)7-6-10(12(16)17)14-11(15)8-2-4-9(13)5-3-8/h2-5,10H,6-7H2,1H3,(H,14,15)(H,16,17)
• InChIKey: ZSBFDIPIJCQQCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)formamido]-4-methanesulfonylbutanoic acid
• IUPAC Traditional name: 2-[(4-chlorophenyl)formamido]-4-methanesulfonylbutanoic acid
• Synonyms: 2-[(4-chlorobenzoyl)amino]-4-(methylsulfonyl)butanoic acid

Database IDs

• MDL Number: MFCD08729194
• PubChem SID: 164307494
• PubChem CID: 16226906

CALCULATED PROPERTIES

• Acid pKa: 3.1809425
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2140164
• LogD (pH = 7.4): -3.3675437
• Log P: 0.081198715
• Molar Refractivity: 74.0142 cm^3
• Polarizability: 29.127018 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): -0.095

Product Information

• Purity: 95%