chlorocarbonylsulfenyl acetate | 1037359-30-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物
• 英文名称: chlorocarbonylsulfenyl acetate
• CAS: 1037359-30-0
• 化学式: C₃H₃ClO₃S
• 分子量: 154.574
• InChiKey: OJUGAKMXLJAVKA-UHFFFAOYSA-N

物化性质

• 沸点：
  204.1±23.0 °C(Predicted)
• 密度：
  1.486±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.56
• 重原子数：
  8.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  43.37
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  silver(I) acetate 、 氯羰基亚磺酰氯 生成 chlorocarbonylsulfenyl acetate
  参考文献：
  名称：

  A novel thioperoxide, chlorocarbonylsulfenyl acetate, ClC(O)SOC(O)CH3: Characterized by HeI photoelectron spectroscopy (PES), and theoretical investigation

  摘要：

  A novel thioperoxide, chlorocarbonylsulfenyl acetate, ClC(O)SOC(O)CH3, has been generated through a convenient way by gas-solid reaction between ClC(O)SCl and AgOC(O)CH3. Photoelectron spectroscopy and theoretical calculations have been performed to investigate the electronic and geometrical structure. CIC(O)SOC(O)CH3 is theoretically predicted to prefer gauche structure as the most stable conformation. In ClC(O)SOC(O)CH3, the S-O bond length and the dihedral angle around S-O bond for the most stable conformer are 1.665 angstrom and 82.4 degrees (B3LYP/6-31 1++G(3df,3pd)), respectively. The first vertical ionization energy of ClC(O)SOC(O)CH3 is determined to be 10.43 eV. (C) 2007 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2007.09.024