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

• ChemBase ID: 233559
• Molecular Formular: C11H14ClNO4S
• Molecular Mass: 291.75116
• Monoisotopic Mass: 291.03320661
• SMILES: S(=O)(=O)(NC(C(=O)O)C(C)C)c1cc(Cl)ccc1
• Canonical SMILES: CC(C(C(=O)O)NS(=O)(=O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C11H14ClNO4S/c1-7(2)10(11(14)15)13-18(16,17)9-5-3-4-8(12)6-9/h3-7,10,13H,1-2H3,(H,14,15)
• InChIKey: JABGGVIJYNCUIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorobenzenesulfonamido)-3-methylbutanoic acid
• IUPAC Traditional name: 2-(3-chlorobenzenesulfonamido)-3-methylbutanoic acid
• Synonyms: N-(3-Chlorophenylsulfonyl)-DL-valine; 2-{[(3-chlorophenyl)sulfonyl]amino}-3-methylbutanoic acid

Database IDs

• CAS Number: 1009549-57-8
• MDL Number: MFCD04618246
• PubChem SID: 164289469
• PubChem CID: 4684568

CALCULATED PROPERTIES

• Acid pKa: 3.063822
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.06287356
• LogD (pH = 7.4): -1.128526
• Log P: 2.3412402
• Molar Refractivity: 67.4915 cm^3
• Polarizability: 27.323092 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-130°C
• Hydrophobicity(logP): 3.161

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 96%