3-(4-chlorobenzenesulfonyl)propanenitrile

• ChemBase ID: 113741
• Molecular Formular: C9H8ClNO2S
• Molecular Mass: 229.68332
• Monoisotopic Mass: 228.99642718
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)CCC#N
• Canonical SMILES: N#CCCS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C9H8ClNO2S/c10-8-2-4-9(5-3-8)14(12,13)7-1-6-11/h2-5H,1,7H2
• InChIKey: KNJUCPMNNQIKGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorobenzenesulfonyl)propanenitrile
• IUPAC Traditional name: 3-(4-chlorobenzenesulfonyl)propanenitrile
• Synonyms: 3-((4-chlorophenyl)sulfonyl)propanenitrile; 3-[(4-Chlorophenyl)sulfonyl]propanenitrile

Database IDs

• MDL Number: MFCD00222760
• PubChem SID: 162099322
• PubChem CID: 329237

CALCULATED PROPERTIES

• Acid pKa: 18.000515
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3427331
• LogD (pH = 7.4): 1.3427331
• Log P: 1.3427331
• Molar Refractivity: 54.5467 cm^3
• Polarizability: 21.771214 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.272

Product Information

• Purity: 95+%