3-(4-methylbenzenesulfonyl)propanenitrile

• ChemBase ID: 113740
• Molecular Formular: C10H11NO2S
• Molecular Mass: 209.26484
• Monoisotopic Mass: 209.0510496
• SMILES: S(=O)(=O)(c1ccc(cc1)C)CCC#N
• Canonical SMILES: N#CCCS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C10H11NO2S/c1-9-3-5-10(6-4-9)14(12,13)8-2-7-11/h3-6H,2,8H2,1H3
• InChIKey: UUALZLNCEFPJNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylbenzenesulfonyl)propanenitrile
• IUPAC Traditional name: 3-(4-methylbenzenesulfonyl)propanenitrile
• Synonyms: 3-[(4-Methylphenyl)sulfonyl]propanenitrile

Database IDs

• MDL Number: MFCD00222076
• PubChem SID: 162098967
• PubChem CID: 277549

CALCULATED PROPERTIES

• Acid pKa: 18.01868
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2521099
• LogD (pH = 7.4): 1.2521099
• Log P: 1.2521099
• Molar Refractivity: 54.7831 cm^3
• Polarizability: 21.606312 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.978

Product Information

• Purity: 95+%