1-(2-nitroethenyl)-4-[(trifluoromethyl)sulfanyl]benzene

• ChemBase ID: 235849
• Molecular Formular: C9H6F3NO2S
• Molecular Mass: 249.2096496
• Monoisotopic Mass: 249.0071341
• SMILES: [N+](=O)(/C=C/c1ccc(SC(F)(F)F)cc1)[O-]
• Canonical SMILES: FC(Sc1ccc(cc1)/C=C/[N+](=O)[O-])(F)F
• InChI: InChI=1S/C9H6F3NO2S/c10-9(11,12)16-8-3-1-7(2-4-8)5-6-13(14)15/h1-6H
• InChIKey: BGMXZKGFLPOROA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-nitroethenyl)-4-[(trifluoromethyl)sulfanyl]benzene
• IUPAC Traditional name: 1-(2-nitroethenyl)-4-[(trifluoromethyl)sulfanyl]benzene
• Synonyms: 1-(2-nitroethenyl)-4-[(trifluoromethyl)sulfanyl]benzene

Database IDs

• MDL Number: MFCD16061735
• PubChem SID: 164291759
• PubChem CID: 61614579

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.096074
• LogD (pH = 7.4): 4.096074
• Log P: 4.096074
• Molar Refractivity: 55.0338 cm^3
• Polarizability: 20.081497 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 3.887

Product Information

• Purity: 95%