[2-Methyl-3-(2-methyl-propane-1-sulfonyl)-5-nitro-benzenesulfonyl]-acetic acid methyl ester | 645401-88-3

• 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: [2-Methyl-3-(2-methyl-propane-1-sulfonyl)-5-nitro-benzenesulfonyl]-acetic acid methyl ester
• CAS: 645401-88-3
• 化学式: C₁₄H₁₉NO₈S₂
• 分子量: 393.439
• InChiKey: XHHXXNOEKAUEMR-UHFFFAOYSA-N

物化性质

• 沸点：
  628.8±55.0 °C(Predicted)
• 密度：
  1.368±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.28
• 重原子数：
  25.0
• 可旋转键数：
  7.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  137.72
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  对氟苯甲醛 、 [2-Methyl-3-(2-methyl-propane-1-sulfonyl)-5-nitro-benzenesulfonyl]-acetic acid methyl ester 在 哌啶 作用下， 以 溶剂黄146 、 苯 为溶剂， 以56%的产率得到3-(4-Fluoro-phenyl)-5-(2-methyl-propane-1-sulfonyl)-7-nitro-1,1-dioxo-1λ⁶-thiochroman-2-carboxylic acid methyl ester
  参考文献：
  名称：

  摘要：

  Treatment of 2,4,6-trinitrotoluene with beta-mercaptocarboxylic acid esters and subsequent oxidation gave 2-(alkoxycarbonyl-R-methylsulfonyl)-4-X-6-nitrotoluenes which were brought into Knoevenagel condensation with aromatic aldehydes (heating in benzene in the presence of secondary amine acetates). As a result of intramolecular cyclization, 2-alkoxycarbonyl-3-aryl-2-R-5-X-7-nitrothiochroman 1,1-dioxides (R = H, Me; X = NO2, R'SO2) were obtained. The developed procedure opens the way to hitherto unknown thiochroman 1,1-dioxide derivatives.

  DOI：

  10.1023/a:1025597816012
• 作为产物：
  描述：

  2-Methyl-1-(2-methylpropylsulfonyl)-3,5-dinitrobenzene 在 双氧水 、 potassium carbonate 作用下， 以 N-甲基吡咯烷酮 、 溶剂黄146 为溶剂， 反应 25.0h， 生成 [2-Methyl-3-(2-methyl-propane-1-sulfonyl)-5-nitro-benzenesulfonyl]-acetic acid methyl ester
  参考文献：
  名称：

  摘要：

  Treatment of 2,4,6-trinitrotoluene with beta-mercaptocarboxylic acid esters and subsequent oxidation gave 2-(alkoxycarbonyl-R-methylsulfonyl)-4-X-6-nitrotoluenes which were brought into Knoevenagel condensation with aromatic aldehydes (heating in benzene in the presence of secondary amine acetates). As a result of intramolecular cyclization, 2-alkoxycarbonyl-3-aryl-2-R-5-X-7-nitrothiochroman 1,1-dioxides (R = H, Me; X = NO2, R'SO2) were obtained. The developed procedure opens the way to hitherto unknown thiochroman 1,1-dioxide derivatives.

  DOI：

  10.1023/a:1025597816012