3-(3,4-dimethoxybenzenesulfonyl)propanenitrile

• ChemBase ID: 123081
• Molecular Formular: C11H13NO4S
• Molecular Mass: 255.29022
• Monoisotopic Mass: 255.0565289
• SMILES: S(=O)(=O)(c1cc(c(cc1)OC)OC)CCC#N
• Canonical SMILES: N#CCCS(=O)(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C11H13NO4S/c1-15-10-5-4-9(8-11(10)16-2)17(13,14)7-3-6-12/h4-5,8H,3,7H2,1-2H3
• InChIKey: BEAFLNCPABYREP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxybenzenesulfonyl)propanenitrile
• IUPAC Traditional name: 3-(3,4-dimethoxybenzenesulfonyl)propanenitrile
• Synonyms: 3-((3,4-dimethoxyphenyl)sulfonyl)propanenitrile

Database IDs

• PubChem SID: 162217434
• PubChem CID: 28284493

CALCULATED PROPERTIES

• Acid pKa: 18.008514
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.42334595
• LogD (pH = 7.4): 0.42334595
• Log P: 0.42334595
• Molar Refractivity: 62.6683 cm^3
• Polarizability: 24.936398 Å^3
• Polar Surface Area: 76.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true