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

• ChemBase ID: 39630
• Molecular Formular: C11H14ClNO4S
• Molecular Mass: 291.75116
• Monoisotopic Mass: 291.03320661
• SMILES: S(=O)(=O)(NC(C(=O)O)C(C)C)c1ccc(cc1)Cl
• Canonical SMILES: CC(C(C(=O)O)NS(=O)(=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C11H14ClNO4S/c1-7(2)10(11(14)15)13-18(16,17)9-5-3-8(12)4-6-9/h3-7,10,13H,1-2H3,(H,14,15)
• InChIKey: VZOJAOITKGOGKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorobenzenesulfonamido)-3-methylbutanoic acid
• IUPAC Traditional name: 2-(4-chlorobenzenesulfonamido)-3-methylbutanoic acid
• Synonyms: 2-{[(4-Chlorophenyl)sulfonyl]amino}-3-methylbutanoic acid

Database IDs

• CAS Number: 250714-80-8
• MDL Number: MFCD00173007
• PubChem SID: 161002937
• PubChem CID: 2765052

CALCULATED PROPERTIES

• Acid pKa: 3.0616617
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.06485212
• LogD (pH = 7.4): -1.127843
• Log P: 2.3412402
• Molar Refractivity: 67.4915 cm^3
• Polarizability: 27.326435 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175 °C; 173-175°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%