4-(ethenesulfonyl)-2-(trifluoromethyl)benzonitrile

• ChemBase ID: 268946
• Molecular Formular: C10H6F3NO2S
• Molecular Mass: 261.2203496
• Monoisotopic Mass: 261.0071341
• SMILES: S(=O)(=O)(c1cc(C(F)(F)F)c(C#N)cc1)C=C
• Canonical SMILES: N#Cc1ccc(cc1C(F)(F)F)S(=O)(=O)C=C
• InChI: InChI=1S/C10H6F3NO2S/c1-2-17(15,16)8-4-3-7(6-14)9(5-8)10(11,12)13/h2-5H,1H2
• InChIKey: GQUDCTVMIJTTOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(ethenesulfonyl)-2-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 4-(ethenesulfonyl)-2-(trifluoromethyl)benzonitrile
• Synonyms: 4-(ethenesulfonyl)-2-(trifluoromethyl)benzonitrile

Database IDs

• MDL Number: MFCD12411721
• PubChem SID: 164324856
• PubChem CID: 43446411

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.279847
• LogD (pH = 7.4): 2.279847
• Log P: 2.279847
• Molar Refractivity: 55.2935 cm^3
• Polarizability: 21.023148 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.432

Product Information

• Purity: 95%