[3-(4-Chloro-benzenesulfonyl)-2-methyl-5-nitro-phenylsulfanyl]-acetic acid methyl ester | 445464-11-9

• 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: [3-(4-Chloro-benzenesulfonyl)-2-methyl-5-nitro-phenylsulfanyl]-acetic acid methyl ester
• 英文别名: Methyl 2-{[3-(4-chlorobenzenesulfonyl)-2-methyl-5-nitrophenyl]sulfanyl}acetate；methyl 2-[3-(4-chlorophenyl)sulfonyl-2-methyl-5-nitrophenyl]sulfanylacetate
• CAS: 445464-11-9
• 化学式: C₁₆H₁₄ClNO₆S₂
• mdl: MFCD03034278
• 分子量: 415.875
• InChiKey: OPIIMRKVXNXRSJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  26
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  140
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  [3-(4-Chloro-benzenesulfonyl)-2-methyl-5-nitro-phenylsulfanyl]-acetic acid methyl ester 在 双氧水 作用下， 以 溶剂黄146 为溶剂， 反应 1.0h， 以76%的产率得到[3-(4-Chloro-benzenesulfonyl)-2-methyl-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
• 作为产物：
  描述：

  巯基乙酸甲酯 、 1-(4-Chloro-benzenesulfonyl)-2-methyl-3,5-dinitro-benzene 在 potassium carbonate 作用下， 以 N-甲基吡咯烷酮 为溶剂， 反应 24.0h， 以83%的产率得到[3-(4-Chloro-benzenesulfonyl)-2-methyl-5-nitro-phenylsulfanyl]-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