4-(ethanesulfonyl)-1,2-difluorobenzene

• ChemBase ID: 22124
• Molecular Formular: C8H8F2O2S
• Molecular Mass: 206.2097264
• Monoisotopic Mass: 206.02130694
• SMILES: c1c(ccc(c1F)F)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C8H8F2O2S/c1-2-13(11,12)6-3-4-7(9)8(10)5-6/h3-5H,2H2,1H3
• InChIKey: YSKPJNBCDJOHGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(ethanesulfonyl)-1,2-difluorobenzene
• IUPAC Traditional name: 4-(ethanesulfonyl)-1,2-difluorobenzene
• Synonyms: 1,2-Difluoro-4-(ethylsulphonyl)benzene; 3,4-Difluorophenyl ethyl sulphone; 1,2-Difluoro-4-ethylsulfonylbenzene

Database IDs

• MDL Number: MFCD09027719
• PubChem SID: 160985431
• PubChem CID: 26597366

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6079555
• LogD (pH = 7.4): 1.6079555
• Log P: 1.6079555
• Molar Refractivity: 45.16 cm^3
• Polarizability: 17.666496 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-60°C

Safety Information

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