3-ethoxy-2-(furan-2-ylmethanesulfonyl)prop-2-enenitrile

• ChemBase ID: 82564
• Molecular Formular: C10H11NO4S
• Molecular Mass: 241.26364
• Monoisotopic Mass: 241.04087884
• SMILES: S(=O)(=O)(/C(=C/OCC)/C#N)Cc1ccco1
• Canonical SMILES: CCO/C=C(/S(=O)(=O)Cc1ccco1)\C#N
• InChI: InChI=1S/C10H11NO4S/c1-2-14-7-10(6-11)16(12,13)8-9-4-3-5-15-9/h3-5,7H,2,8H2,1H3
• InChIKey: WPBXFPAFTLIVST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-2-(furan-2-ylmethanesulfonyl)prop-2-enenitrile; (2E)-3-ethoxy-2-(furan-2-ylmethanesulfonyl)prop-2-enenitrile
• IUPAC Traditional name: 3-ethoxy-2-(furan-2-ylmethanesulfonyl)prop-2-enenitrile; (2E)-3-ethoxy-2-(furan-2-ylmethanesulfonyl)prop-2-enenitrile
• Synonyms: 3-ethoxy-2-[(2-furylmethyl)sulphonyl]acrylonitrile; 3-ethoxy-2-[(2-furylmethyl)sulfonyl]acrylonitrile

Database IDs

• CAS Number: 175202-51-4
• MDL Number: MFCD00085045
• PubChem SID: 162069683
• PubChem CID: 2778756

CALCULATED PROPERTIES

• Acid pKa: 16.237541
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.19891086
• LogD (pH = 7.4): 0.19891086
• Log P: 0.19891086
• Molar Refractivity: 58.2452 cm^3
• Polarizability: 22.808752 Å^3
• Polar Surface Area: 80.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%