3-(3,4-dimethylbenzenesulfonyl)propanenitrile

• ChemBase ID: 113212
• Molecular Formular: C11H13NO2S
• Molecular Mass: 223.29142
• Monoisotopic Mass: 223.06669966
• SMILES: S(=O)(=O)(c1cc(c(cc1)C)C)CCC#N
• Canonical SMILES: N#CCCS(=O)(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C11H13NO2S/c1-9-4-5-11(8-10(9)2)15(13,14)7-3-6-12/h4-5,8H,3,7H2,1-2H3
• InChIKey: SWOYAUHKJYFBEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethylbenzenesulfonyl)propanenitrile
• IUPAC Traditional name: 3-(3,4-dimethylbenzenesulfonyl)propanenitrile
• Synonyms: 3-[(3,4-Dimethylphenyl)sulfonyl]propanenitrile

Database IDs

• MDL Number: MFCD00450488
• PubChem SID: 162098380
• PubChem CID: 1714889

CALCULATED PROPERTIES

• Acid pKa: 18.018969
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7655313
• LogD (pH = 7.4): 1.7655313
• Log P: 1.7655313
• Molar Refractivity: 59.8243 cm^3
• Polarizability: 23.367313 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.311

Product Information

• Purity: 95+%