2-dioxo-6-trifluoromethyl-2λ⁴-[1,2,3]oxathiazinane-3-carboxylic acid ethyl ester | 1022985-01-8

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机硫酸及其衍生物
• 英文名称: 2-dioxo-6-trifluoromethyl-2λ⁴-[1,2,3]oxathiazinane-3-carboxylic acid ethyl ester
• 英文别名: Ethyl 2,2-dioxo-6-(trifluoromethyl)oxathiazinane-3-carboxylate
• CAS: 1022985-01-8
• 化学式: C₇H₁₀F₃NO₅S
• 分子量: 277.221
• InChiKey: HZOKFNSDMWGRQK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.86
• 拓扑面积：
  81.3
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  2-oxo-6-trifluoromethyl-2λ⁴-[1,2,3]oxathiazinane-3-carboxylic acid ethyl ester 在 ruthenium trichloride 、 potassium metaperiodate 作用下， 以 乙腈 为溶剂， 反应 0.25h， 以50%的产率得到2-dioxo-6-trifluoromethyl-2λ⁴-[1,2,3]oxathiazinane-3-carboxylic acid ethyl ester
  参考文献：
  名称：

  Synthesis and characterization of new trifluoromethyl substituted 3‐ethoxycarbonyl‐ and 3‐pyrimidin‐2‐yl)‐(1,2,3)‐oxathiazinane‐S‐oxides

  摘要：

  Abstractmagnified imageThis paper describes the synthesis and characterization of a new series of 4‐substituted‐3‐ethoxycarbonyl‐6‐trifluoromethyl‐(1,2,3)‐oxathiazinane‐S‐oxides and 3‐(4,6‐diphenyl‐pyrimidin‐2‐yl)‐6‐trifluoromethyl‐(1,2,3)oxathiazinane‐S‐oxides from the cyclization reaction of 4,4,4‐trifluoro‐3‐hydroxybutylcarbamates and 4‐(4,6‐diphenyl‐pyrimidin‐2‐ylamino)‐1,1,1‐trifluoro‐butan‐2‐ols with thionyl chloride. The analysis of the NMR data allowed us to define important features of the molecular structure. Significant chemical and structural differences were observed between the trifluoromethylated oxathiazinanes obtained in this work from other analogue compounds reported in the literature.

  DOI：

  10.1002/jhet.5570450207