(2E)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enenitrile

• ChemBase ID: 58006
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: S(=O)(=O)(/C(=C/N(C)C)/C#N)c1ccccc1
• Canonical SMILES: CN(/C=C(/S(=O)(=O)c1ccccc1)\C#N)C
• InChI: InChI=1S/C11H12N2O2S/c1-13(2)9-11(8-12)16(14,15)10-6-4-3-5-7-10/h3-7,9H,1-2H3/b11-9+
• InChIKey: WGGILLZYBNAKKM-PKNBQFBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enenitrile
• IUPAC Traditional name: (2E)-2-(benzenesulfonyl)-3-(dimethylamino)prop-2-enenitrile
• Synonyms: (2E)-3-(Dimethylamino)-2-(phenylsulfonyl)-acrylonitrile

Database IDs

• MDL Number: MFCD04124469
• PubChem SID: 162062769
• PubChem CID: 1486994

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0853399
• LogD (pH = 7.4): 1.08534
• Log P: 1.08534
• Molar Refractivity: 63.4939 cm^3
• Polarizability: 24.419193 Å^3
• Polar Surface Area: 61.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false