3-ethoxy-2-(2-methylpropane-2-sulfonyl)prop-2-enenitrile

• ChemBase ID: 82433
• Molecular Formular: C9H15NO3S
• Molecular Mass: 217.2853
• Monoisotopic Mass: 217.07726435
• SMILES: S(=O)(=O)(/C(=C/OCC)/C#N)C(C)(C)C
• Canonical SMILES: CCO/C=C(/S(=O)(=O)C(C)(C)C)\C#N
• InChI: InChI=1S/C9H15NO3S/c1-5-13-7-8(6-10)14(11,12)9(2,3)4/h7H,5H2,1-4H3
• InChIKey: UEZQDEIGENVNHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-2-(2-methylpropane-2-sulfonyl)prop-2-enenitrile; (2E)-3-ethoxy-2-(2-methylpropane-2-sulfonyl)prop-2-enenitrile
• IUPAC Traditional name: 3-ethoxy-2-(2-methylpropane-2-sulfonyl)prop-2-enenitrile; (2E)-3-ethoxy-2-(2-methylpropane-2-sulfonyl)prop-2-enenitrile
• Synonyms: 2-(tert-Butylsulphonyl)-3-ethoxyacrylonitrile; 2-(tert-Butylsulphonyl)-3-ethoxyprop-2-enenitrile; 2-(tert-butylsulfonyl)-3-ethoxyacrylonitrile

Database IDs

• CAS Number: 175201-67-9
• MDL Number: MFCD00052714
• PubChem SID: 162069552
• PubChem CID: 2778548

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7725292
• LogD (pH = 7.4): 0.7725292
• Log P: 0.7725292
• Molar Refractivity: 55.2949 cm^3
• Polarizability: 21.82153 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 97%