difluoromethanesulfonylbenzene

• ChemBase ID: 289507
• Molecular Formular: C7H6F2O2S
• Molecular Mass: 192.1831464
• Monoisotopic Mass: 192.00565687
• SMILES: FC(F)S(=O)(=O)c1ccccc1
• Canonical SMILES: FC(S(=O)(=O)c1ccccc1)F
• InChI: InChI=1S/C7H6F2O2S/c8-7(9)12(10,11)6-4-2-1-3-5-6/h1-5,7H
• InChIKey: LRHDNAVPELLXDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: difluoromethanesulfonylbenzene
• IUPAC Traditional name: difluoromethanesulfonylbenzene
• Synonyms: [(Difluoromethyl)sulfonyl]benzene; ((Difluoromethyl)sulfonyl)benzene

Database IDs

• CAS Number: 1535-65-5
• MDL Number: MFCD01050170
• PubChem SID: 180675038
• PubChem CID: 11816356

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4121156
• LogD (pH = 7.4): 2.4121156
• Log P: 2.4121156
• Molar Refractivity: 39.8428 cm^3
• Polarizability: 15.926039 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%