3-(2,5-dichlorobenzenesulfonyl)propanoic acid

• ChemBase ID: 56153
• Molecular Formular: C9H8Cl2O4S
• Molecular Mass: 283.12842
• Monoisotopic Mass: 281.9520351
• SMILES: c1cc(cc(S(=O)(=O)CCC(=O)O)c1Cl)Cl
• Canonical SMILES: OC(=O)CCS(=O)(=O)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C9H8Cl2O4S/c10-6-1-2-7(11)8(5-6)16(14,15)4-3-9(12)13/h1-2,5H,3-4H2,(H,12,13)
• InChIKey: UPRCODWHIATPJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dichlorobenzenesulfonyl)propanoic acid
• IUPAC Traditional name: 3-(2,5-dichlorobenzenesulfonyl)propanoic acid
• Synonyms: 3-[(2,5-Dichlorophenyl)sulfonyl]propanoic acid; 3-((2,5-dichlorophenyl)sulfonyl)propanoic acid

Database IDs

• MDL Number: MFCD00450486
• PubChem SID: 162060916
• PubChem CID: 6611193

CALCULATED PROPERTIES

• Acid pKa: 3.051595
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.52650225
• LogD (pH = 7.4): -1.5793086
• Log P: 1.888829
• Molar Refractivity: 60.3722 cm^3
• Polarizability: 24.506353 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false