6-(4-chlorobenzenesulfonyl)pyridine-3-carbonitrile

• ChemBase ID: 73373
• Molecular Formular: C12H7ClN2O2S
• Molecular Mass: 278.71418
• Monoisotopic Mass: 277.99167615
• SMILES: S(=O)(=O)(c1ncc(cc1)C#N)c1ccc(cc1)Cl
• Canonical SMILES: N#Cc1ccc(nc1)S(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H7ClN2O2S/c13-10-2-4-11(5-3-10)18(16,17)12-6-1-9(7-14)8-15-12/h1-6,8H
• InChIKey: PBEMMEFUEONHDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-chlorobenzenesulfonyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-(4-chlorobenzenesulfonyl)pyridine-3-carbonitrile
• Synonyms: 2-(4-Chlorobenzenesulphonyl)pyridine-5-carbonitrile; 6-[(4-chlorophenyl)sulfonyl]nicotinonitrile

Database IDs

• CAS Number: 259683-30-2
• MDL Number: MFCD00832849
• PubChem SID: 162038293
• PubChem CID: 2735714

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7650065
• LogD (pH = 7.4): 2.7650065
• Log P: 2.7650065
• Molar Refractivity: 68.2732 cm^3
• Polarizability: 27.235695 Å^3
• Polar Surface Area: 70.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-160°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%