(2E)-3-ethoxy-2-methanesulfonylprop-2-enenitrile

• ChemBase ID: 41143
• Molecular Formular: C6H9NO3S
• Molecular Mass: 175.20556
• Monoisotopic Mass: 175.03031415
• SMILES: C(=C\OCC)(/S(=O)(=O)C)\C#N
• Canonical SMILES: CCO/C=C(/S(=O)(=O)C)\C#N
• InChI: InChI=1S/C6H9NO3S/c1-3-10-5-6(4-7)11(2,8)9/h5H,3H2,1-2H3/b6-5+
• InChIKey: IVOPUQQPAOLLSH-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-ethoxy-2-methanesulfonylprop-2-enenitrile; 3-ethoxy-2-methanesulfonylprop-2-enenitrile
• IUPAC Traditional name: (2E)-3-ethoxy-2-methanesulfonylprop-2-enenitrile; 3-ethoxy-2-methanesulfonylprop-2-enenitrile
• Synonyms: 3-Ethoxy-2-(methylsulfonyl)acrylonitrile; (2E)-3-Ethoxy-2-(methylsulphonyl)prop-2-enenitrile; (E)-3-Ethoxy-2-(methylsulphonyl)acrylonitrile 95+%

Database IDs

• CAS Number: 104007-26-3
• MDL Number: MFCD11553018
• PubChem SID: 162045906
• PubChem CID: 13724137

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7379981
• LogD (pH = 7.4): -0.7379981
• Log P: -0.7379981
• Molar Refractivity: 41.7383 cm^3
• Polarizability: 16.346613 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%