[(butyl)Sn(thiobenzoate)2]2O | 869111-72-8

• 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: [(butyl)Sn(thiobenzoate)2]2O
• 英文别名: [BuSn(SOCPh)2]2O；S-[benzoylsulfanyl-[bis(benzoylsulfanyl)-butylstannyl]oxy-butylstannyl] benzenecarbothioate
• CAS: 869111-72-8
• 化学式: C₃₆H₃₈O₅S₄Sn₂
• 分子量: 916.379
• InChiKey: QWGAKOFFMCRVSY-UHFFFAOYSA-J

物化性质

• 沸点：
  789.3±43.0 °C(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  10.78
• 重原子数：
  47.0
• 可旋转键数：
  16.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  77.51
• 氢给体数：
  0.0
• 氢受体数：
  9.0

反应信息

• 作为产物：
  描述：

  硫代苯甲酸 、 丁基锡酸 以 苯 为溶剂， 以76%的产率得到[(butyl)Sn(thiobenzoate)2]2O
  参考文献：
  名称：

  Some new butylthiobenzoatotin(IV) compounds: spectral studies and analysis of ligand's bonding

  摘要：

  Five new monorganotin(IV) compounds with thiobenzoate ligand, [BuSn(SOCPh)(2)](2) (1), [BuSn(O)(SOCPh)](2) (2), BuSn(Cl)(SOCPh)(2) (3), BuSn(Cl)(2)(SOCPh) (4) and [BuSn(OH)(Cl)(SOCPh)](2) (5) were synthesized and characterized by elemental analyses, IR, H-1 and C-13 NMR spectroscopy. Sn-119 NMR spectroscopy was used to determine the coordination geometry around Sn(IV) in the cases of 2 and 4. 1, 2 and 5 are dimeric while 3 and 4 are monomeric. In all these molecules the thiobenzoate ion is coordinated only through its sulfur atom. Molecular structures of the compounds have been optimized by MM2 calculations. Semi-empirical quantum mechanical calculations (PM3 method) were performed to explain the monodentate-bonding pattern of thiobenzoate ligand. (c) 2004 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2004.11.048