1,4-difluoro-2-methanesulfonylbenzene

• ChemBase ID: 15517
• Molecular Formular: C7H6F2O2S
• Molecular Mass: 192.1831464
• Monoisotopic Mass: 192.00565687
• SMILES: c1(c(cc(cc1)F)S(=O)(=O)C)F
• Canonical SMILES: Fc1ccc(c(c1)S(=O)(=O)C)F
• InChI: InChI=1S/C7H6F2O2S/c1-12(10,11)7-4-5(8)2-3-6(7)9/h2-4H,1H3
• InChIKey: PDBSFQYRKCUYMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-difluoro-2-methanesulfonylbenzene
• IUPAC Traditional name: 1,4-difluoro-2-methanesulfonylbenzene
• Synonyms: 1,4-Difluoro-2-(methylsulfonyl)-benzene; 1,4-Difluoro-2-(methylsulphonyl)benzene

Database IDs

• MDL Number: MFCD06800566
• PubChem SID: 160978824
• PubChem CID: 2783383

CALCULATED PROPERTIES

• Acid pKa: 19.518782
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0989583
• LogD (pH = 7.4): 1.0989583
• Log P: 1.0989583
• Molar Refractivity: 40.4944 cm^3
• Polarizability: 15.868882 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 98%