1-difluoromethanesulfonyl-4-nitrobenzene

• ChemBase ID: 281716
• Molecular Formular: C7H5F2NO4S
• Molecular Mass: 237.1807064
• Monoisotopic Mass: 236.99073509
• SMILES: S(=O)(=O)(C(F)F)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: FC(S(=O)(=O)c1ccc(cc1)[N+](=O)[O-])F
• InChI: InChI=1S/C7H5F2NO4S/c8-7(9)15(13,14)6-3-1-5(2-4-6)10(11)12/h1-4,7H
• InChIKey: DVYJGQKFQRBEBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-difluoromethanesulfonyl-4-nitrobenzene
• IUPAC Traditional name: 1-difluoromethanesulfonyl-4-nitrobenzene
• Synonyms: 1-(difluoromethane)sulfonyl-4-nitrobenzene

Database IDs

• MDL Number: MFCD00526197
• PubChem SID: 180667247
• PubChem CID: 21180011

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3521
• LogD (pH = 7.4): 2.3521
• Log P: 2.3521
• Molar Refractivity: 47.1675 cm^3
• Polarizability: 18.056177 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.46

Product Information

• Purity: 95%