4-(benzenesulfonyl)-1,2-difluorobenzene

• ChemBase ID: 22589
• Molecular Formular: C12H8F2O2S
• Molecular Mass: 254.2525264
• Monoisotopic Mass: 254.02130694
• SMILES: c1(c(cc(cc1)S(=O)(=O)c1ccccc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C12H8F2O2S/c13-11-7-6-10(8-12(11)14)17(15,16)9-4-2-1-3-5-9/h1-8H
• InChIKey: XDVJSEPIPCJHKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzenesulfonyl)-1,2-difluorobenzene
• IUPAC Traditional name: 4-(benzenesulfonyl)-1,2-difluorobenzene
• Synonyms: 1,2-Difluoro-4-phenylsulfonylbenzene; 1,2-Difluoro-4-(phenylsulphonyl)benzene

Database IDs

• MDL Number: MFCD09835175
• PubChem SID: 160985896
• PubChem CID: 26986177

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2134843
• LogD (pH = 7.4): 3.2134843
• Log P: 3.2134843
• Molar Refractivity: 60.023 cm^3
• Polarizability: 23.771944 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false