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

• ChemBase编号: 167458
• 分子式: C5H10F2O4S4
• 平均质量: 300.3873064
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2,2-difluoro-1,3-bis(methanesulfonylsulfanyl)propane
• IUPAC传统名: 2,2-difluoro-1,3-bis(methanesulfonylsulfanyl)propane
• 别名: Methanesulfonothioic Acid S1,S1'-1,3-(2,2-Difluoropropanediyl) Ester; 1,3-(2,2-Difluoropropanediyl) Bismethanethiosulfonate

登记号

• PubChem SID: 162261591
• PubChem CID: 71316087

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.31746408
• LogD (pH = 7.4): 0.31746408
• Log P: 0.31746408
• 摩尔折射率: 57.118 cm^3
• 极化性: 24.406944 Å^3
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

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.

参考文献

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