1-nitro-4-[(trifluoromethyl)sulfanyl]benzene

• ChemBase ID: 94271
• Molecular Formular: C7H4F3NO2S
• Molecular Mass: 223.1723696
• Monoisotopic Mass: 222.99148403
• SMILES: S(c1ccc(cc1)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: FC(Sc1ccc(cc1)[N+](=O)[O-])(F)F
• InChI: InChI=1S/C7H4F3NO2S/c8-7(9,10)14-6-3-1-5(2-4-6)11(12)13/h1-4H
• InChIKey: ILLBHPYCTYQBQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-4-[(trifluoromethyl)sulfanyl]benzene
• IUPAC Traditional name: 1-nitro-4-[(trifluoromethyl)sulfanyl]benzene
• Synonyms: 4-(Trifluoromethylthio)nitrobenzene

Database IDs

• MDL Number: MFCD00041012
• PubChem SID: 162080926
• PubChem CID: 4210035

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8819563
• LogD (pH = 7.4): 3.8819563
• Log P: 3.8819563
• Molar Refractivity: 46.3682 cm^3
• Polarizability: 16.670311 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true