5-methyl-5-[4-(2-methoxycarbonylethyl-1-sulfonyl)phenyl]dipyrromethane | 1335144-48-3

• 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: 5-methyl-5-[4-(2-methoxycarbonylethyl-1-sulfonyl)phenyl]dipyrromethane
• CAS: 1335144-48-3
• 化学式: C₂₀H₂₂N₂O₄S
• 分子量: 386.472
• InChiKey: XUZGLJIQMAAGFF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.03
• 重原子数：
  27.0
• 可旋转键数：
  7.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  92.02
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  5-methyl-5-[4-(2-methoxycarbonylethyl-1-sulfonyl)phenyl]dipyrromethane 在 三氟乙酸 作用下， 以 氘代乙腈 为溶剂， 反应 1.0h， 生成
  参考文献：
  名称：

  Synthesis and structural features of sulfur-substituted calix[4]pyrrole for a bottom-up control of the substrate-directed self-assembly of supramolecular structures

  摘要：

  The synthesis of six new calix[4]pyrroles, containing sulfur-substituted phenylene units is reported. Halogen-anions and organic aromatic mono- and bis-anions have been selected to explore the formation of host-guest complexes and the possible self-assembly of multi-component structures with the six calixpyrroles. The type of aryl substitution modulates the strength of binding and the selectivity towards different anions and, in some cases, the combination of receptors and bis-anionic precursors, offers a way to build systems in which capsular assemblies are observed. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2011.07.082
• 作为产物：
  描述：

  4'-巯基苯乙酮 在 苄基三甲基氢氧化铵 、 间氯过氧苯甲酸 、 三氟乙酸 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 为溶剂， 反应 2.5h， 生成 5-methyl-5-[4-(2-methoxycarbonylethyl-1-sulfonyl)phenyl]dipyrromethane
  参考文献：
  名称：

  Synthesis and structural features of sulfur-substituted calix[4]pyrrole for a bottom-up control of the substrate-directed self-assembly of supramolecular structures

  摘要：

  The synthesis of six new calix[4]pyrroles, containing sulfur-substituted phenylene units is reported. Halogen-anions and organic aromatic mono- and bis-anions have been selected to explore the formation of host-guest complexes and the possible self-assembly of multi-component structures with the six calixpyrroles. The type of aryl substitution modulates the strength of binding and the selectivity towards different anions and, in some cases, the combination of receptors and bis-anionic precursors, offers a way to build systems in which capsular assemblies are observed. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2011.07.082