3-(3,4-dichlorobenzenesulfonyl)propanenitrile

• ChemBase ID: 123714
• Molecular Formular: C9H7Cl2NO2S
• Molecular Mass: 264.12838
• Monoisotopic Mass: 262.95745483
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)Cl)CCC#N
• Canonical SMILES: N#CCCS(=O)(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C9H7Cl2NO2S/c10-8-3-2-7(6-9(8)11)15(13,14)5-1-4-12/h2-3,6H,1,5H2
• InChIKey: XTFPHDYUFCETPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218067
• PubChem CID: 1712342

CALCULATED PROPERTIES

• Acid pKa: 17.987944
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9467778
• LogD (pH = 7.4): 1.9467778
• Log P: 1.9467778
• Molar Refractivity: 59.3515 cm^3
• Polarizability: 23.746862 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true