1-fluoro-4-methanesulfonyl(2H4)benzene

• ChemBase ID: 169196
• Molecular Formular: C7H7FO2S
• Molecular Mass: 174.1926832
• Monoisotopic Mass: 174.01507868
• SMILES: c1cc(ccc1S(=O)(=O)C)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C7H7FO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,1H3
• InChIKey: DPJHZJGAGIWXTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-methanesulfonyl(^2H₄)benzene
• IUPAC Traditional name: 1-fluoro-4-methanesulfonyl(^2H₄)benzene
• Synonyms: 1-Fluoro-4-(methylsulfonyl)benzene-d4; p-Fluorophenyl Methyl Sulfone-d4; 1-Fluoro-4-methanesulfonylbenzene-d4; 4-Methylsulfonyl-1-fluorobenzene-d4; Methyl 4-Fluorophenyl-d4 Sulfone; NSC 226256-d4; p-Fluorophenyl-d4 Methyl Sulfone; 4-Fluorophenyl Methyl Sulfone-d4

Database IDs

• PubChem SID: 162263328
• PubChem CID: 45039280

CALCULATED PROPERTIES

• Acid pKa: 19.712345
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9562563
• LogD (pH = 7.4): 0.9562563
• Log P: 0.9562563
• Molar Refractivity: 40.278 cm^3
• Polarizability: 16.074455 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - F595502

Used for preparation of substituted indazole amides as glucokinase activators.

REFERENCES

• Perles, J., et al.: J. Mater. Chem., 14, 2683 (2004)