3-(3,4-dichlorobenzenesulfonyl)propanoic acid

• ChemBase ID: 123715
• Molecular Formular: C9H8Cl2O4S
• Molecular Mass: 283.12842
• Monoisotopic Mass: 281.9520351
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)Cl)CCC(=O)O
• Canonical SMILES: OC(=O)CCS(=O)(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C9H8Cl2O4S/c10-7-2-1-6(5-8(7)11)16(14,15)4-3-9(12)13/h1-2,5H,3-4H2,(H,12,13)
• InChIKey: XEPXUQVDJALYCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dichlorobenzenesulfonyl)propanoic acid
• IUPAC Traditional name: 3-(3,4-dichlorobenzenesulfonyl)propanoic acid
• Synonyms: 3-((3,4-dichlorophenyl)sulfonyl)propanoic acid

Database IDs

• PubChem SID: 162218068
• PubChem CID: 780811

CALCULATED PROPERTIES

• Acid pKa: 3.0381935
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5388154
• LogD (pH = 7.4): -1.58105
• Log P: 1.888829
• Molar Refractivity: 60.3722 cm^3
• Polarizability: 24.5173 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true