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

• ChemBase ID: 39645
• Molecular Formular: C12H16ClNO4S
• Molecular Mass: 305.77774
• Monoisotopic Mass: 305.04885668
• SMILES: S(=O)(=O)(NC(C(=O)O)CC(C)C)c1ccc(cc1)Cl
• Canonical SMILES: CC(CC(C(=O)O)NS(=O)(=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C12H16ClNO4S/c1-8(2)7-11(12(15)16)14-19(17,18)10-5-3-9(13)4-6-10/h3-6,8,11,14H,7H2,1-2H3,(H,15,16)
• InChIKey: OBAXKZOSVQFXHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorobenzenesulfonamido)-4-methylpentanoic acid
• IUPAC Traditional name: 2-(4-chlorobenzenesulfonamido)-4-methylpentanoic acid
• Synonyms: 2-{[(4-Chlorophenyl)sulfonyl]amino}-4-methylpentanoic acid

Database IDs

• CAS Number: 68305-77-1
• MDL Number: MFCD00172811
• PubChem SID: 161002952
• PubChem CID: 573851

CALCULATED PROPERTIES

• Acid pKa: 3.1783001
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.41017646
• LogD (pH = 7.4): -0.7436068
• Log P: 2.707855
• Molar Refractivity: 72.1695 cm^3
• Polarizability: 29.14922 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138 °C; 136-138°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%