2-(3,4-dichlorobenzenesulfonyl)acetonitrile

• ChemBase ID: 123632
• Molecular Formular: C8H5Cl2NO2S
• Molecular Mass: 250.1018
• Monoisotopic Mass: 248.94180477
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)Cl)CC#N
• Canonical SMILES: N#CCS(=O)(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C8H5Cl2NO2S/c9-7-2-1-6(5-8(7)10)14(12,13)4-3-11/h1-2,5H,4H2
• InChIKey: VWMUOSSNHJVPKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorobenzenesulfonyl)acetonitrile
• IUPAC Traditional name: 2-(3,4-dichlorobenzenesulfonyl)acetonitrile
• Synonyms: 2-((3,4-dichlorophenyl)sulfonyl)acetonitrile

Database IDs

• PubChem SID: 162217985
• PubChem CID: 589499

CALCULATED PROPERTIES

• Acid pKa: 8.706375
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.013874
• LogD (pH = 7.4): 1.9932503
• Log P: 2.0141435
• Molar Refractivity: 54.4861 cm^3
• Polarizability: 21.929667 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true