methoxycarbonylsulfenyl trifluoroacetate | 1018970-30-3

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: methoxycarbonylsulfenyl trifluoroacetate
• CAS: 1018970-30-3
• 化学式: C₄H₃F₃O₄S
• 分子量: 204.127
• InChiKey: HOXUIEHTFLOXDR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.51
• 重原子数：
  12.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  52.6
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  氯化甲氧羰基硫 、 silver trifluoroacetate 生成 methoxycarbonylsulfenyl trifluoroacetate
  参考文献：
  名称：

  Experimental and theoretical study of two novel thioperoxides: Methoxycarbonylsulfenyl acetate, CH3OC(O)SOC(O)CH3, and methoxycarbonylsulfenyl trifluoroacetate, CH3OC(O)SOC(O)CF3

  摘要：

  Two novel thioperoxides, methoxycarbonylsulfenyl acetate, CH3OC(O)SOC(O)CH3, and methoxycarbonylsulfenyl trifluoroacetate, CH3OC(O)SOC(O)CF3 were generated through heterogeneous reactions and studied by photoelectron spectroscopy (PES) and quantum chemical calculations. The prevailing components in the gas phase may be the gauche (sp - sp - sp) conformers, which exhibit gauche conformation around the S - O bond and the C=O bonds syn to the S - O bond. The torsional angle delta(CSOC) of CH3OC(O)SOC(O)CH3 and CH3OC(O)SOC(O)CF3 are theoretically predicted to be 73.0 degrees and 71.9 degrees (MP2/6-311++G(d,p)), respectively. The first vertical ionization energies of CH3OC(O)SOC(O)CH3 and CH3OC(O)SOC(O)CF3 are determined to be 9.49 and 10.17 eV, respectively. According to the experimental results and theoretical analysis, the HOMOs of these two molecules both correspond to the electrons mainly localized on the sulfur 3p lone pair MOs. (c) 2007 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2007.06.019