Cs[(η6-p-cymene)Ru(N-methyl,N'-3-sulfopropylimidazol-2-ylidene)(carbonate)]

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: Cs[(η6-p-cymene)Ru(N-methyl,N'-3-sulfopropylimidazol-2-ylidene)(carbonate)]
• 英文别名: [Ru(η6-p-cymene)(CO3)(MeC3H2N2(CH2)3SO3Cs)]
• 化学式: C₁₈H₂₅N₂O₆RuS*Cs
• 分子量: 631.448
• InChiKey: ZFJDMCLSPNKRTM-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  -3.17
• 重原子数：
  29
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  135
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  Cs[(η6-p-cymene)Ru(N-methyl,N'-3-sulfopropylimidazol-2-ylidene)(carbonate)] 、 氢气 、 potassium hydroxide 以 aq. KOH 为溶剂， 生成 potassium formate
  参考文献：
  名称：

  Sulfonate-Functionalized NHC-Based Ruthenium Catalysts for the Isomerization of Allylic Alcohols in Water. Recyclability Studies

  摘要：

  Two new complexes of the type [Ru(CO(3))(eta(6)-arene)(NHC)]Cs, in which the NHC ligand incorporates a sulfonate functionality, have been prepared and fully characterized. The two water-soluble complexes have been tested in the catalytic isomerization of allylic alcohols in water. The p-cymene compound (labeled as 1) was shown to be an excellent catalyst when compared to other related Ru catalysts. This catalyst can be recycled by simple liquid-liquid extractions several times without detected loss of activity.

  DOI：

  10.1021/om100601r
• 作为产物：
  描述：

  [ruthenium(II)(η⁶-1-methyl-4-isopropyl-benzene)(chloride)(μ-chloride)]₂ 、 caesium carbonate 、 3-(3-methyl-1H-imidazol-3-ium-1-yl)propane-1-sulfonate 以 acetonitrile 为溶剂， 以84%的产率得到Cs[(η6-p-cymene)Ru(N-methyl,N'-3-sulfopropylimidazol-2-ylidene)(carbonate)]
  参考文献：
  名称：

  Sulfonate-Functionalized NHC-Based Ruthenium Catalysts for the Isomerization of Allylic Alcohols in Water. Recyclability Studies

  摘要：

  Two new complexes of the type [Ru(CO(3))(eta(6)-arene)(NHC)]Cs, in which the NHC ligand incorporates a sulfonate functionality, have been prepared and fully characterized. The two water-soluble complexes have been tested in the catalytic isomerization of allylic alcohols in water. The p-cymene compound (labeled as 1) was shown to be an excellent catalyst when compared to other related Ru catalysts. This catalyst can be recycled by simple liquid-liquid extractions several times without detected loss of activity.

  DOI：

  10.1021/om100601r