p-isopropylbenzenesulfonate | 71407-44-8

• 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: p-isopropylbenzenesulfonate
• 英文别名: 4-Propan-2-ylbenzenesulfonate
• CAS: 71407-44-8
• 化学式: C₉H₁₁O₃S
• 分子量: 199.251
• InChiKey: CVLHGLWXLDOELD-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  65.6
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  p-isopropylbenzenesulfonate 在 水 作用下， 生成 、 、
  参考文献：
  名称：

  Are positive ion radicals formed in pulse radiolysis of alkylbenzenesulfonates?

  摘要：

  Oxidation of alkylbenzenesulfonates by OH radicals proceeds via two routes: 75-85% of the OH radicals react via addition to the benzene ring, while the rest abstract an H atom from the alkyl group. The relative distribution between the two paths of reaction depends on the nature of the alkyl group. No evidence for the formation of cation radicals from OH adducts was found. H radicals add to the benzene ring to form cyclohexadienyl type radicals, but when reacted with isopropylbenzenesulfonate about 15% of the H radicals abstract hydrogen from the alkyl to form the benzyl type radical. The reaction of SO4.- with alkylbenzenesulfonates produces 50-70% OH adducts and the rest are the benzyl type radicals. At high concentrations of solute and persulfate a short-lived precursor to the benzyl radicals has been observed. The precursors observed with p-toluenesulfonate, isopropylbenzenesulfonate, and m-toluenesulfonate decay in a first-order process with the rates 1.4 x 10(6), 9.4 x 10(5), and 2.5 x 10(5) s-1, respectively. The short-lived precursor is identified as an unstable OH adducts to the benzene ring.

  DOI：

  10.1021/j100164a032