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

• ChemBase ID: 251586
• Molecular Formular: C12H14ClNO5S
• Molecular Mass: 319.76126
• Monoisotopic Mass: 319.02812123
• SMILES: C(=O)(c1c(Cl)cccc1)NC(C(=O)O)CCS(=O)(=O)C
• Canonical SMILES: OC(=O)C(NC(=O)c1ccccc1Cl)CCS(=O)(=O)C
• InChI: InChI=1S/C12H14ClNO5S/c1-20(18,19)7-6-10(12(16)17)14-11(15)8-4-2-3-5-9(8)13/h2-5,10H,6-7H2,1H3,(H,14,15)(H,16,17)
• InChIKey: NGFNQJSTFVSYTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691092
• PubChem SID: 164307496
• PubChem CID: 16226908

CALCULATED PROPERTIES

• Acid pKa: 3.1909366
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.204618
• LogD (pH = 7.4): -3.3658276
• Log P: 0.081198715
• Molar Refractivity: 74.0142 cm^3
• Polarizability: 29.139982 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -0.925

Product Information

• Purity: 95%