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

• ChemBase ID: 39632
• Molecular Formular: C11H14ClNO4S
• Molecular Mass: 291.75116
• Monoisotopic Mass: 291.03320661
• SMILES: S(=O)(=O)(NC(C(=O)O)C(C)C)c1c(Cl)cccc1
• Canonical SMILES: CC(C(C(=O)O)NS(=O)(=O)c1ccccc1Cl)C
• InChI: InChI=1S/C11H14ClNO4S/c1-7(2)10(11(14)15)13-18(16,17)9-6-4-3-5-8(9)12/h3-7,10,13H,1-2H3,(H,14,15)
• InChIKey: WOXSVTDTUYOOQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 250714-82-0
• MDL Number: MFCD00173009
• PubChem SID: 161002939
• PubChem CID: 2765054

CALCULATED PROPERTIES

• Acid pKa: 3.072044
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.055349927
• LogD (pH = 7.4): -1.1321237
• Log P: 2.3412402
• Molar Refractivity: 67.4915 cm^3
• Polarizability: 27.347742 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154 °C; 152-154°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%