1-nitro-4-trifluoromethanesulfonylbenzene

• ChemBase ID: 259630
• Molecular Formular: C7H4F3NO4S
• Molecular Mass: 255.1711696
• Monoisotopic Mass: 254.98131327
• SMILES: S(=O)(=O)(C(F)(F)F)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: FC(S(=O)(=O)c1ccc(cc1)[N+](=O)[O-])(F)F
• InChI: InChI=1S/C7H4F3NO4S/c8-7(9,10)16(14,15)6-3-1-5(2-4-6)11(12)13/h1-4H
• InChIKey: XCDAHECADGUHPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-4-trifluoromethanesulfonylbenzene
• IUPAC Traditional name: 1-nitro-4-trifluoromethanesulfonylbenzene
• Synonyms: 1-nitro-4-(trifluoromethane)sulfonylbenzene

Database IDs

• CAS Number: 432-87-1
• MDL Number: MFCD00185850
• PubChem SID: 164315540
• PubChem CID: 604099

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.8619492
• LogD (pH = 7.4): 2.8619492
• Log P: 2.8619492
• Molar Refractivity: 47.2163 cm^3
• Polarizability: 18.021105 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 2.623

Product Information

• Purity: 95%