2-(3,4-dimethoxybenzenesulfonyl)acetonitrile

• ChemBase ID: 123113
• Molecular Formular: C10H11NO4S
• Molecular Mass: 241.26364
• Monoisotopic Mass: 241.04087884
• SMILES: S(=O)(=O)(c1cc(c(cc1)OC)OC)CC#N
• Canonical SMILES: N#CCS(=O)(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C10H11NO4S/c1-14-9-4-3-8(7-10(9)15-2)16(12,13)6-5-11/h3-4,7H,6H2,1-2H3
• InChIKey: TTZUQGIWZKRLNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxybenzenesulfonyl)acetonitrile
• IUPAC Traditional name: 2-(3,4-dimethoxybenzenesulfonyl)acetonitrile
• Synonyms: 2-((3,4-dimethoxyphenyl)sulfonyl)acetonitrile

Database IDs

• PubChem SID: 162217466
• PubChem CID: 28466725

CALCULATED PROPERTIES

• Acid pKa: 8.726957
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.4904547
• LogD (pH = 7.4): 0.4707635
• Log P: 0.49071166
• Molar Refractivity: 57.8029 cm^3
• Polarizability: 23.109297 Å^3
• Polar Surface Area: 76.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true