Tert-butyl 2-(2,4,5-trichlorophenyl)sulfonylacetate | 208512-66-7

• 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: Tert-butyl 2-(2,4,5-trichlorophenyl)sulfonylacetate
• CAS: 208512-66-7
• 化学式: C₁₂H₁₃Cl₃O₄S
• 分子量: 359.658
• InChiKey: FYAJGVHJPKGCBD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  20
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  68.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  Tert-butyl 2-(2,4,5-trichlorophenyl)sulfonylacetate 在 sodium hydroxide 、 N,N'-二环己基碳二亚胺 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 5.58h， 生成 (6R,7R)-7-[2-(4-tert-Butoxycarbonylmethanesulfonyl-2,5-dichloro-phenylsulfanyl)-acetylamino]-3-chloromethyl-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid benzhydryl ester
  参考文献：
  名称：

  Anti-MRSA cephems. Part 3

  摘要：

  Twenty-seven novel cephalosporin derivatives with activity against methicillin-resistant Staphylococcus aureus (MRSA) are described. The compounds contain novel acid moieties at C-7 that were synthesized using nucleophilic aromatic substitution reactions and Stille couplings. The most interesting compound (6) displayed an MIC90 against MRSA of 3.7 mug/mL, and an average PD50 of 3.9 mg/kg. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(02)00335-8
• 作为产物：
  描述：

  2,4,5-三氯苯硫醇 在 三乙胺 、 间氯过氧苯甲酸 作用下， 以 二氯甲烷 、 氯仿 为溶剂， 反应 3.33h， 生成 Tert-butyl 2-(2,4,5-trichlorophenyl)sulfonylacetate
  参考文献：
  名称：

  Anti-MRSA cephems. Part 3

  摘要：

  Twenty-seven novel cephalosporin derivatives with activity against methicillin-resistant Staphylococcus aureus (MRSA) are described. The compounds contain novel acid moieties at C-7 that were synthesized using nucleophilic aromatic substitution reactions and Stille couplings. The most interesting compound (6) displayed an MIC90 against MRSA of 3.7 mug/mL, and an average PD50 of 3.9 mg/kg. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(02)00335-8

文献信息

• Anti-MRSA cephems. Part 3
  作者：Dane M Springer、Bing-Yu Luh、Jason T Goodrich、Joanne J Bronson

  DOI：10.1016/s0968-0896(02)00335-8

  日期：2003.1

  Twenty-seven novel cephalosporin derivatives with activity against methicillin-resistant Staphylococcus aureus (MRSA) are described. The compounds contain novel acid moieties at C-7 that were synthesized using nucleophilic aromatic substitution reactions and Stille couplings. The most interesting compound (6) displayed an MIC90 against MRSA of 3.7 mug/mL, and an average PD50 of 3.9 mg/kg. (C) 2002 Elsevier Science Ltd. All rights reserved.