[Zn(sulfoacetate)(H2O)] | 1364371-26-5

• 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: [Zn(sulfoacetate)(H2O)]
• 英文别名: [Zn(SA)(H2O)]
• CAS: 1364371-26-5
• 化学式: C₂H₂O₅S*H₂O*Pb
• 分子量: 363.316
• InChiKey: SXUWRKFSUWYGOH-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -3.92
• 重原子数：
  10.0
• 可旋转键数：
  2.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  128.83
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  磺基乙酸 、 水 、 lead(II) oxide 在 methanedisulfonic acid 作用下， 以 水 为溶剂， 生成 [Zn(sulfoacetate)(H2O)]
  参考文献：
  名称：

  3,5-Dimethylpyrazole promoted sulfonation of acetic anhydride by H2SO4 to sulfoacetic acid and methanedisulfonic acid, and crystal structures of the complexes with Co2+, Zn2+, Ba2+, Pb2+ and Cs+

  摘要：

  Sulfuric acid can sulfonate acetic anhydride (but not acetic acid) to sulfoacetic acid, and also to methanedisulfonic acid in the presence of 3,5-dimethylpyrazole. Under the experimental conditions employed, sulfonation of 3,5-dimethylpyrazole with concentrated sulfuric acid in acetic anhydride/acetic acid as solvent leads to a mixture of approximately 47 mol% 3,5-dimethylpyrazole-4-sulfonic acid, 34 mol% sulfoacetic acid and 19 mol% methanedisulfonic acid, as determined by H-1 NMR spectroscopy. The Co2+, Zn2+, Ba2+ and Pb2+ complexes of the sulfoacetate ligand, as well as the Cs+ complex of the methanedisulfonate ligand were isolated upon crystallization of the compounds obtained from the reaction of the above ligand mixture with the corresponding metal oxide or carbonate in water. Single-crystal X-ray crystallography of Co(O3SCH2CO2)(H2O)(3), Zn(O3SCH2CO2)(H2O)(3), Ba(O3SCH2CO2)(H2O), Pb(O3SCH2CO2)(H2O) and Cs-2(O3SCH2SO3) reveals a variety of new coordination modes of the two sulfonated ligands within those structures. (C) 2011 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.ica.2011.12.022