3-(4-chlorobenzenesulfonyl)propanoic acid

• ChemBase ID: 18362
• Molecular Formular: C9H9ClO4S
• Molecular Mass: 248.68336
• Monoisotopic Mass: 247.99100745
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)CCC(=O)O
• Canonical SMILES: OC(=O)CCS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C9H9ClO4S/c10-7-1-3-8(4-2-7)15(13,14)6-5-9(11)12/h1-4H,5-6H2,(H,11,12)
• InChIKey: ZEYRBFCQZXZIQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorobenzenesulfonyl)propanoic acid
• IUPAC Traditional name: 3-(4-chlorobenzenesulfonyl)propanoic acid
• Synonyms: 3-(4-Chloro-benzenesulfonyl)-propionic acid; 3-((4-chlorophenyl)sulfonyl)propanoic acid; 3-[(4-Chlorophenyl)sulfonyl]propanoic acid

Database IDs

• CAS Number: 90396-00-2
• MDL Number: MFCD00278360
• PubChem SID: 160981669
• PubChem CID: 573910

CALCULATED PROPERTIES

• Acid pKa: 3.1777945
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0133398
• LogD (pH = 7.4): -2.1644833
• Log P: 1.2847843
• Molar Refractivity: 55.5674 cm^3
• Polarizability: 22.523245 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Partition Coefficient: 1.289
• Hydrophobicity(logP): 1.294

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%