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

• ChemBase ID: 39649
• Molecular Formular: C12H16ClNO4S
• Molecular Mass: 305.77774
• Monoisotopic Mass: 305.04885668
• SMILES: S(=O)(=O)(c1c(Cl)cccc1)NC(C(=O)O)CC(C)C
• Canonical SMILES: CC(CC(C(=O)O)NS(=O)(=O)c1ccccc1Cl)C
• InChI: InChI=1S/C12H16ClNO4S/c1-8(2)7-10(12(15)16)14-19(17,18)11-6-4-3-5-9(11)13/h3-6,8,10,14H,7H2,1-2H3,(H,15,16)
• InChIKey: ABPDKVAZYITZMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 251097-66-2
• MDL Number: MFCD00173034
• PubChem SID: 161002956
• PubChem CID: 2765092

CALCULATED PROPERTIES

• Acid pKa: 3.1882899
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.41946983
• LogD (pH = 7.4): -0.7475826
• Log P: 2.707855
• Molar Refractivity: 72.1695 cm^3
• Polarizability: 29.17067 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166 °C; 164-166°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%