1-(2-(4-((8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-heptadecafluoro-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-2-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)pentadecyl)oxy)butoxy)ethoxy)-4-methylbenzene

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 1-(2-(4-((8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-heptadecafluoro-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-2-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)pentadecyl)oxy)butoxy)ethoxy)-4-methylbenzene
• 英文别名: 1-[2-[4-[8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-Heptadecafluoro-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-2-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)pentadecoxy]butoxy]ethoxy]-4-methylbenzene；1-[2-[4-[8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-heptadecafluoro-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-2-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)pentadecoxy]butoxy]ethoxy]-4-methylbenzene
• 化学式: C₅₁H₄₅F₅₁O₃
• 分子量: 1674.84
• InChiKey: BXMUTZAJCMRELM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  25.2
• 重原子数：
  105
• 可旋转键数：
  44
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  27.7
• 氢给体数：
  0
• 氢受体数：
  54

反应信息

• 作为反应物：
  描述：

  1-(2-(4-((8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-heptadecafluoro-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-2-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)pentadecyl)oxy)butoxy)ethoxy)-4-methylbenzene 在 三乙基硼 作用下， 以 乙酸乙酯 为溶剂， 以95%的产率得到4-((8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-heptadecafluoro-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-2-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)pentadecyl)oxy)butanyl bromide
  参考文献：
  名称：

  Preparation of acid-resistant heavy fluorous tags for recycling in synthetic systems

  摘要：

  Acid-resistant heavy fluorous tags, in which all three fluorous chains are tethered in a symmetric manner by carbon-carbon linkage, were designed and synthesized from ethyl crotonate. They were designed also to possess a reactive OH group at a central position, not only for conjugation with a target molecule but also for tag recycling. The tag with an alkyl spacer equipped the primary OH group had the greatest reactivity in conjugation reactions with target molecules and could be recovered in the highest yields, implying its potential for use in recycling applications. (C) 2014 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jfluchem.2014.07.014
• 作为产物：
  描述：

  对甲酚 、 2-(4-((8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-heptadecafluoro-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-2-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)pentadecyl)oxy)butoxy)ethanol 在 三苯基膦 、 1,1'-azodicarbonyl-dipiperidine 作用下， 以 四氢呋喃 为溶剂， 反应 3.0h， 以98%的产率得到1-(2-(4-((8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-heptadecafluoro-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-2-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)pentadecyl)oxy)butoxy)ethoxy)-4-methylbenzene
  参考文献：
  名称：

  Preparation of acid-resistant heavy fluorous tags for recycling in synthetic systems

  摘要：

  Acid-resistant heavy fluorous tags, in which all three fluorous chains are tethered in a symmetric manner by carbon-carbon linkage, were designed and synthesized from ethyl crotonate. They were designed also to possess a reactive OH group at a central position, not only for conjugation with a target molecule but also for tag recycling. The tag with an alkyl spacer equipped the primary OH group had the greatest reactivity in conjugation reactions with target molecules and could be recovered in the highest yields, implying its potential for use in recycling applications. (C) 2014 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jfluchem.2014.07.014