N,N'-[1H-pyrrole-2,5-diylbis(2,2,2-trichloroethane-1,1-diyl)]bis(trifluoromethanesulfonamide) | 1054469-99-6

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: N,N'-[1H-pyrrole-2,5-diylbis(2,2,2-trichloroethane-1,1-diyl)]bis(trifluoromethanesulfonamide)
• 英文别名: 2,5-bis(1-trifluoromethanesulfonylamido-2,2,2-trichloroethyl)pyrrole；2,5-Bis[2,2,2-trichloro-1-(trifluoromethylsulfonylamino)-ethyl]pyrrole；1,1,1-trifluoro-N-[2,2,2-trichloro-1-[5-[2,2,2-trichloro-1-(trifluoromethylsulfonylamino)ethyl]-1H-pyrrol-2-yl]ethyl]methanesulfonamide
• CAS: 1054469-99-6
• 化学式: C₁₀H₇Cl₆F₆N₃O₄S₂
• 分子量: 624.024
• InChiKey: JEUWVMUQZMTDPM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  31
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  125
• 氢给体数：
  3
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  吡咯 、 N-(2,2,2-trichloroethylidene)trifluoromethanesulfonamide 生成 N,N'-[1H-pyrrole-2,5-diylbis(2,2,2-trichloroethane-1,1-diyl)]bis(trifluoromethanesulfonamide)
  参考文献：
  名称：

  Structure and proton donating ability of 2- and 2,5-bis(1-trifluoromethanesulfonylamido-2,2,2-trichloroethyl)pyrroles

  摘要：

  2-(1-Trifluoromethanesulfonylamido-2,2,2-trichloroethyl)pyrrole and 2,5-bis(1-trifluoromethanesulfonylamido-2,2,2-trichloroethyl)pyrrole according to quantum chemical calculations (B3LYP/6-311G**) exist in the isomeric forms whose structure determines the formation of intramolecular hydrogen bonds NHa <-Cl, NHa <-O=S and CHa <-O=S of different strength. Potentiometric and spectroscopic acidity of these compounds is determined. From the data of IR spectroscopy their proton donating ability upon interaction with Lewis bases is shown depending on the presence of intramolecular hydrogen bonds, mutual effects of intermolecular hydrogen bonds formed by the sulfonamide and pyrrole NH groups with the base, and electronic effects of the substituents.

  DOI：

  10.1134/s107036320902025x

文献信息

• Unusual reaction of N-(2,2,2-trichloroethylidene)trifluoromethanesulfonamide with pyrrole
  作者：E. V. Kondrashov、I. B. Rozentsveig、G. G. Levkovskaya

  DOI：10.1134/s1070428007110322

  日期：2007.11