chlorocarbonyl trifluoromethanesulfonate

• 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: chlorocarbonyl trifluoromethanesulfonate
• 英文别名: Chlorcarbonyl trifluoromethanesulfonate；carbonochloridoyl trifluoromethanesulfonate
• 化学式: C₂ClF₃O₄S
• 分子量: 212.534
• InChiKey: IFXCYEXFUTZZHD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  68.8
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  一氧化碳 、 Chlorine(I) trifluoromethanesulfonate 生成 chlorocarbonyl trifluoromethanesulfonate
  参考文献：
  名称：

  氯（I）和溴（I）三氟甲磺酸盐和溴（I）氟硫酸盐的进一步反应

  摘要：

  据报道，CF 3 SO 2 OX（X = Cl，Br）与某些共价无机氯化物的取代亲电脱卤反应。这些反应导致以极高的收率形成XX'（X，X'Cl，Br）和几种新的三氟甲磺酸酯衍生物。氯（I）三氟甲磺酸盐也氧化添加到不饱和无机基质（如CO，SO 2和SF 4）中，形成新化合物。CF 3 SO 2 OCl的反应性与FSO 2 OBr相当，并且给出了两者之间的一些比较。

  DOI：

  10.1016/s0022-1139(00)83128-0

文献信息

• Electronic structure and photoionization dissociation studies of chlorocarbonyl trifluoromethanesulfonate, CF3SO3C(O)Cl
  作者：XiaoPeng Wang、ShengRui Tong、MaoFa Ge、WeiGang Wang、DianXun Wang

  DOI：10.1016/j.molstruc.2012.03.073

  日期：2012.9

  Chlorocarbonyl trifiuoromethanesulfonate, CF3SO3C(O)Cl was prepared by heterogeneous reaction of gaseous CIC(O)SCl with CF3SO3Ag. The electronic structure and photoionization dissociation were investigated by Hel photoelectron spectroscopy (PES) and photoionization mass spectroscopy (PIMS). The assignments of the bands in the PES were reasonably supported by previous studies on analogous molecules, as well as the outer-valence Green's function (OVGF) calculations. The experimental first vertical ionization potential of CF3SO3C(O)Cl was determined to be 12.36 eV, which was assigned to the ionization mainly from the oxygen lone pair orbital. It shows three peaks: CICO+ (63, 65), CF3+(69) and CF3SO2+ (133) in the spectrum of PIMS, with the dominant features being the CICO+ and CF3+ peaks. According to the calculated bond dissociation energies, the dissociation process was also discussed. (C) 2012 Elsevier B.V. All rights reserved.