2-(2,6-dichlorobenzenesulfonamido)-4-methylpentanoic acid

• ChemBase ID: 232786
• Molecular Formular: C12H15Cl2NO4S
• Molecular Mass: 340.2228
• Monoisotopic Mass: 339.00988433
• SMILES: S(=O)(=O)(c1c(Cl)cccc1Cl)NC(C(=O)O)CC(C)C
• Canonical SMILES: CC(CC(C(=O)O)NS(=O)(=O)c1c(Cl)cccc1Cl)C
• InChI: InChI=1S/C12H15Cl2NO4S/c1-7(2)6-10(12(16)17)15-20(18,19)11-8(13)4-3-5-9(11)14/h3-5,7,10,15H,6H2,1-2H3,(H,16,17)
• InChIKey: ZGTSGKVKLXVHQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dichlorobenzenesulfonamido)-4-methylpentanoic acid
• IUPAC Traditional name: 2-(2,6-dichlorobenzenesulfonamido)-4-methylpentanoic acid
• Synonyms: 2-{[(2,6-dichlorophenyl)sulfonyl]amino}-4-methylpentanoic acid

Database IDs

• MDL Number: MFCD03619058
• PubChem SID: 164288696
• PubChem CID: 5198764

CALCULATED PROPERTIES

• Acid pKa: 3.0785573
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9202866
• LogD (pH = 7.4): -0.23374495
• Log P: 3.3118997
• Molar Refractivity: 76.9743 cm^3
• Polarizability: 31.148481 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.909

Product Information

• Purity: 95%