3-(4-chlorobenzenesulfonamido)propanoic acid

• ChemBase ID: 19263
• Molecular Formular: C9H10ClNO4S
• Molecular Mass: 263.698
• Monoisotopic Mass: 263.00190649
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C9H10ClNO4S/c10-7-1-3-8(4-2-7)16(14,15)11-6-5-9(12)13/h1-4,11H,5-6H2,(H,12,13)
• InChIKey: LLOGDSQFNVFUAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorobenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 3-(4-chlorobenzenesulfonamido)propanoic acid
• Synonyms: 3-{[(4-chlorophenyl)sulfonyl]amino}propanoic acid; 3-(4-Chloro-benzenesulfonylamino)-propionic acid

Database IDs

• CAS Number: 36974-65-9
• MDL Number: MFCD00455382
• PubChem SID: 160982570
• PubChem CID: 823000

CALCULATED PROPERTIES

• Acid pKa: 3.2734191
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0860844
• LogD (pH = 7.4): -2.3118436
• Log P: 1.1219934
• Molar Refractivity: 58.7014 cm^3
• Polarizability: 23.68949 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 1.782

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%