tetraphenylphosphonium N-(diisopropoxyphosphoryl)benzimidothioate | 1380596-75-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: tetraphenylphosphonium N-(diisopropoxyphosphoryl)benzimidothioate
• CAS: 1380596-75-7
• 化学式: C₁₃H₁₉NO₃PS*C₂₄H₂₀P
• 分子量: 639.735
• InChiKey: UWWNAJIXWPNKJR-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  8.24
• 重原子数：
  44.0
• 可旋转键数：
  10.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  47.89
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  tetraphenylphosphonium N-(diisopropoxyphosphoryl)benzimidothioate 在 水 作用下， 以 乙醇 为溶剂， 生成 [1-Hydroxy-1-phenyl-meth-(Z)-ylidene]-phosphoramidic acid diisopropyl ester
  参考文献：
  名称：

  Synthesis of tetraphenylphosphonium (thio)phosphorylthiobenzamides and hydrolytic degradation to Ph3P=O, H2S and phosphoryl(thio)benzamides: A route for crystal design of PhC(X)NHP(O)(OiPr)2 (X=S, O)

  摘要：

  Reactions of the sodium salts of PhC(S)NHP(Y)(OiPr)(2) (Y=S, HLI; O, HLII) with PPh4Br in 96% aqueous EtOH leads to the corresponding compounds PPh4LIII. The structures of these compounds were investigated by IR. H-1, P-31{H-1} NMR spectroscopies; their compositions were examined by microanalysis. Recrystallization of PPh4LI,II from EtOH/H2O solution (1:1, v/v) leads to the formation of HLII and PhC(O)NHP(O)(OiPr)(2) (HLIII), respectively. The crystal structures of HLII,III are reported and compared with the previously reported polymorphs. (C) 2012 Elsevier BM. All rights reserved.

  DOI：

  10.1016/j.inoche.2012.02.041
• 作为产物：
  描述：

  N-diisopropoxythiophosphorylthiobenzamide 在 水 、 sodium hydroxide 作用下， 以 乙醇 、 水 为溶剂， 反应 6.0h， 生成 tetraphenylphosphonium N-(diisopropoxyphosphoryl)benzimidothioate
  参考文献：
  名称：

  Synthesis of tetraphenylphosphonium (thio)phosphorylthiobenzamides and hydrolytic degradation to Ph3P=O, H2S and phosphoryl(thio)benzamides: A route for crystal design of PhC(X)NHP(O)(OiPr)2 (X=S, O)

  摘要：

  Reactions of the sodium salts of PhC(S)NHP(Y)(OiPr)(2) (Y=S, HLI; O, HLII) with PPh4Br in 96% aqueous EtOH leads to the corresponding compounds PPh4LIII. The structures of these compounds were investigated by IR. H-1, P-31{H-1} NMR spectroscopies; their compositions were examined by microanalysis. Recrystallization of PPh4LI,II from EtOH/H2O solution (1:1, v/v) leads to the formation of HLII and PhC(O)NHP(O)(OiPr)(2) (HLIII), respectively. The crystal structures of HLII,III are reported and compared with the previously reported polymorphs. (C) 2012 Elsevier BM. All rights reserved.

  DOI：

  10.1016/j.inoche.2012.02.041