3-(2-chlorobenzenesulfonyl)propanoic acid

• ChemBase ID: 228724
• Molecular Formular: C9H9ClO4S
• Molecular Mass: 248.68336
• Monoisotopic Mass: 247.99100745
• SMILES: S(=O)(=O)(c1c(Cl)cccc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCS(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C9H9ClO4S/c10-7-3-1-2-4-8(7)15(13,14)6-5-9(11)12/h1-4H,5-6H2,(H,11,12)
• InChIKey: SJLMZZSWQNSIIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorobenzenesulfonyl)propanoic acid
• IUPAC Traditional name: 3-(2-chlorobenzenesulfonyl)propanoic acid
• Synonyms: 3-(2-Chloro-benzenesulfonyl)-propionic acid

Database IDs

• MDL Number: MFCD03965282
• PubChem SID: 164284634
• PubChem CID: 2386079

CALCULATED PROPERTIES

• Acid pKa: 3.1894946
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0023707
• LogD (pH = 7.4): -2.1624882
• Log P: 1.2847843
• Molar Refractivity: 55.5674 cm^3
• Polarizability: 22.542543 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 1.294

Product Information

• Purity: 95%