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

• ChemBase ID: 82437
• Molecular Formular: C8H13NO3S
• Molecular Mass: 203.25872
• Monoisotopic Mass: 203.06161428
• SMILES: S(=O)(=O)(/C(=C/OCC)/C#N)C(C)C
• Canonical SMILES: CCO/C=C(/S(=O)(=O)C(C)C)\C#N
• InChI: InChI=1S/C8H13NO3S/c1-4-12-6-8(5-9)13(10,11)7(2)3/h6-7H,4H2,1-3H3
• InChIKey: CRDHNCRZANDFFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-2-(propane-2-sulfonyl)prop-2-enenitrile; (2E)-3-ethoxy-2-(propane-2-sulfonyl)prop-2-enenitrile
• IUPAC Traditional name: 3-ethoxy-2-(propane-2-sulfonyl)prop-2-enenitrile; (2E)-3-ethoxy-2-(propane-2-sulfonyl)prop-2-enenitrile
• Synonyms: 3-ethoxy-2-(isopropylsulphonyl)acrylonitrile; 3-ethoxy-2-(isopropylsulfonyl)acrylonitrile

Database IDs

• CAS Number: 175201-71-5
• MDL Number: MFCD00052042
• PubChem SID: 162069556
• PubChem CID: 2778557

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.33976328
• LogD (pH = 7.4): 0.33976328
• Log P: 0.33976328
• Molar Refractivity: 50.7397 cm^3
• Polarizability: 19.993288 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%