2-(methylthio)-5,6,8,9,11,12,14,15-octahydro-[1,3]dithiolo[4,5-k][1,4,7]trioxa[10,13]dithiacyclopentadecin-2-ylium trifluoromethanesulfonate | 1235289-37-8

• 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: 2-(methylthio)-5,6,8,9,11,12,14,15-octahydro-[1,3]dithiolo[4,5-k][1,4,7]trioxa[10,13]dithiacyclopentadecin-2-ylium trifluoromethanesulfonate
• CAS: 1235289-37-8
• 化学式: CF₃O₃S*C₁₂H₁₉O₃S₅
• 分子量: 520.681
• InChiKey: WSYAYYMKLKBVAV-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  4.11
• 重原子数：
  28.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.77
• 拓扑面积：
  84.89
• 氢给体数：
  0.0
• 氢受体数：
  11.0

反应信息

• 作为反应物：
  描述：

  2-(methylthio)-5,6,8,9,11,12,14,15-octahydro-[1,3]dithiolo[4,5-k][1,4,7]trioxa[10,13]dithiacyclopentadecin-2-ylium trifluoromethanesulfonate 在 sodium cyanoborohydride 作用下， 以 乙醇 为溶剂， 以86%的产率得到2-(methylthio)-5,6,8,9,11,12,14,15-octahydro-[1,3]dithiolo[4,5-k][1,4,7]trioxa[10,13]dithiacyclopentadecine
  参考文献：
  名称：

  Biscrown-Annulated TTFAQ−Dianthracene Hybrid: Synthesis, Structure, and Metal Ion Sensing

  摘要：

  A new fluorescence chemosensor (3) made up of a biscrown-annulated TTFAQ receptor and two anthracene fluorophores was designed and synthesized. Its solid-state structure was disclosed by X-ray crystallographic analysis, while fluorescence titrations indicated a high sensitivity for large hard metal cations such as Ba2+.

  DOI：

  10.1021/ol1010467
• 作为产物：
  描述：

  5,8,11-Trioxa-2,14,16,18-tetrathiabicyclo<13.3.0>octadec-1(15)-en-17-thione 、 三氟甲烷磺酸甲酯 以 二氯甲烷 为溶剂， 反应 5.0h， 生成 2-(methylthio)-5,6,8,9,11,12,14,15-octahydro-[1,3]dithiolo[4,5-k][1,4,7]trioxa[10,13]dithiacyclopentadecin-2-ylium trifluoromethanesulfonate
  参考文献：
  名称：

  Biscrown-Annulated TTFAQ−Dianthracene Hybrid: Synthesis, Structure, and Metal Ion Sensing

  摘要：

  A new fluorescence chemosensor (3) made up of a biscrown-annulated TTFAQ receptor and two anthracene fluorophores was designed and synthesized. Its solid-state structure was disclosed by X-ray crystallographic analysis, while fluorescence titrations indicated a high sensitivity for large hard metal cations such as Ba2+.

  DOI：

  10.1021/ol1010467