2,2-difluoro-1,3-bis(methanesulfonylsulfanyl)propane

• ChemBase ID: 167458
• Molecular Formular: C5H10F2O4S4
• Molecular Mass: 300.3873064
• Monoisotopic Mass: 299.94299924
• SMILES: S(=O)(=O)(SCC(CSS(=O)(=O)C)(F)F)C
• Canonical SMILES: FC(CSS(=O)(=O)C)(CSS(=O)(=O)C)F
• InChI: InChI=1S/C5H10F2O4S4/c1-14(8,9)12-3-5(6,7)4-13-15(2,10)11/h3-4H2,1-2H3
• InChIKey: PBEXCEGWZMGZPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-1,3-bis(methanesulfonylsulfanyl)propane
• IUPAC Traditional name: 2,2-difluoro-1,3-bis(methanesulfonylsulfanyl)propane
• Synonyms: Methanesulfonothioic Acid S1,S1'-1,3-(2,2-Difluoropropanediyl) Ester; 1,3-(2,2-Difluoropropanediyl) Bismethanethiosulfonate

Database IDs

• PubChem SID: 162261591
• PubChem CID: 71316087

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.31746408
• LogD (pH = 7.4): 0.31746408
• Log P: 0.31746408
• Molar Refractivity: 57.118 cm^3
• Polarizability: 24.406944 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D446100

1,3-(2,2-Difluoropropanediyl) Bismethanethiosulfonate is a fluorinated dimethanesulfonylthioalkane with potential anesthetic activity. The defluorinated analogues have been shown to have antitumor activity.

REFERENCES

• Hayashi, S. et al.: Kum. Pharm. Bull., 6, 13 (1965)