2-(4-chlorobenzenesulfonamido)-4-methanesulfonylbutanoic acid

• ChemBase ID: 251585
• Molecular Formular: C11H14ClNO6S2
• Molecular Mass: 355.81496
• Monoisotopic Mass: 354.99510685
• SMILES: S(=O)(=O)(NC(C(=O)O)CCS(=O)(=O)C)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)C(NS(=O)(=O)c1ccc(cc1)Cl)CCS(=O)(=O)C
• InChI: InChI=1S/C11H14ClNO6S2/c1-20(16,17)7-6-10(11(14)15)13-21(18,19)9-4-2-8(12)3-5-9/h2-5,10,13H,6-7H2,1H3,(H,14,15)
• InChIKey: XXEGZIFBFGHLFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorobenzenesulfonamido)-4-methanesulfonylbutanoic acid
• IUPAC Traditional name: 2-(4-chlorobenzenesulfonamido)-4-methanesulfonylbutanoic acid
• Synonyms: 2-{[(4-chlorophenyl)sulfonyl]amino}-4-(methylsulfonyl)butanoic acid

Database IDs

• MDL Number: MFCD08691091
• PubChem SID: 164307495
• PubChem CID: 16226907

CALCULATED PROPERTIES

• Acid pKa: 2.8374891
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7715747
• LogD (pH = 7.4): -3.6566823
• Log P: -0.16341081
• Molar Refractivity: 77.0937 cm^3
• Polarizability: 31.650045 Å^3
• Polar Surface Area: 117.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.041

Product Information

• Purity: 95%