bis(cyclohexylamino)-N-[(trifluoromethyl)sulfonyl]methaniminium bis[(trifluoromethyl)sulfonyl]azanide | 1338440-26-8

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机磺酸及其衍生物
• 英文名称: bis(cyclohexylamino)-N-[(trifluoromethyl)sulfonyl]methaniminium bis[(trifluoromethyl)sulfonyl]azanide
• CAS: 1338440-26-8
• 化学式: C₂HF₆NO₄S₂*C₁₄H₂₄F₃N₃O₂S
• 分子量: 636.581
• InChiKey: MESLQEHGBOZXCR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.31
• 重原子数：
  38.0
• 可旋转键数：
  5.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.94
• 拓扑面积：
  150.87
• 氢给体数：
  3.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  N,N'-二环己基碳二亚胺 以 二氯甲烷 为溶剂， 反应 12.0h， 生成 bis(cyclohexylamino)-N-[(trifluoromethyl)sulfonyl]methaniminium bis[(trifluoromethyl)sulfonyl]azanide
  参考文献：
  名称：

  Synthesis and structure of N-(diaminomethylidene)- and N-[bis(cyclohexylamino)methylidene]trifluoromethanesulfonamides

  摘要：

  N-Trifluoromethylsulfonyl-substituted guanidines CF3SO2N=C(NHR)(2) (R = H, cyclohexyl) were synthesized in nearly quantitative yield by reactions of N-sulfinyltrifluoromethanesulfonamide CF3SO2N=S=O with urea and of trifluoromethanesulfonamide with N,N'-dicyclohexylcarbodiimide. N-[Bis(cyclohexylamino)-methylidene]trifluoromethanesulfonamide was subjected to protonation with trifluoromethanesulfonic acid and bis(trifluoromethanesulfonyl)imide, and the structure of the resulting salts and initial N-trifluoromethylsulfonylguanidines was studied by NMR and IR spectroscopy and DFT quantum-chemical calculations.

  DOI：

  10.1134/s1070428011090028