2-(4-chlorobenzenesulfonamido)propanoic acid

• ChemBase ID: 12857
• Molecular Formular: C9H10ClNO4S
• Molecular Mass: 263.698
• Monoisotopic Mass: 263.00190649
• SMILES: S(=O)(=O)(NC(C(=O)O)C)c1ccc(cc1)Cl
• Canonical SMILES: CC(C(=O)O)NS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C9H10ClNO4S/c1-6(9(12)13)11-16(14,15)8-4-2-7(10)3-5-8/h2-6,11H,1H3,(H,12,13)
• InChIKey: SGHZTBDKKOKWDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 59724-70-8; 90410-27-8
• MDL Number: MFCD00706949
• PubChem SID: 160976164
• PubChem CID: 362749

CALCULATED PROPERTIES

• Acid pKa: 2.8072667
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1808509
• LogD (pH = 7.4): -2.0420036
• Log P: 1.4537449
• Molar Refractivity: 58.4959 cm^3
• Polarizability: 23.68943 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147 °C
• Hydrophobicity(logP): 2.233

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%