2-(3-chlorobenzenesulfonamido)-4-methylpentanoic acid

• ChemBase ID: 297137
• Molecular Formular: C12H16ClNO4S
• Molecular Mass: 305.77774
• Monoisotopic Mass: 305.04885668
• SMILES: CC(C)CC(C(=O)O)NS(=O)(=O)c1cccc(c1)Cl
• Canonical SMILES: CC(CC(C(=O)O)NS(=O)(=O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C12H16ClNO4S/c1-8(2)6-11(12(15)16)14-19(17,18)10-5-3-4-9(13)7-10/h3-5,7-8,11,14H,6H2,1-2H3,(H,15,16)
• InChIKey: KJQWUNLTCVDQQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorobenzenesulfonamido)-4-methylpentanoic acid
• IUPAC Traditional name: 2-(3-chlorobenzenesulfonamido)-4-methylpentanoic acid
• Synonyms: N-(3-Chlorophenylsulfonyl)-DL-leucine

Database IDs

• MDL Number: MFCD07433677
• PubChem SID: 180682668
• PubChem CID: 43084173

CALCULATED PROPERTIES

• Acid pKa: 3.180379
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.41211203
• LogD (pH = 7.4): -0.74422705
• Log P: 2.707855
• Molar Refractivity: 72.1695 cm^3
• Polarizability: 29.145855 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%