5-Tert-butyl-2-methylsulfanylbenzene-1,3-dicarboxylic acid | 342400-64-0

• 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-Tert-butyl-2-methylsulfanylbenzene-1,3-dicarboxylic acid
• CAS: 342400-64-0
• 化学式: C₁₃H₁₆O₄S
• 分子量: 268.334
• InChiKey: CLAUKHCNRYCIRZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  18
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  99.9
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  5-Tert-butyl-2-methylsulfanylbenzene-1,3-dicarboxylic acid 在 草酰氯 作用下， 生成 1,3-苯二羰基二氯化,5-(1,1-二甲基乙基)-2-(甲硫基)-
  参考文献：
  名称：

  Synthesis and NMR characterization of a bis-strapped six-coordinate Fe(II) cytochrome-C model

  摘要：

  The new hexadentate bis-strapped porphyrin 6 has been synthesized with two different ansa, bringing in an intramolecular way, a nitrogen base and a thioether sixth ligand both necessary to mimic the natural cytochrome-C protein. H-1 NMR spectroscopy indicates clearly the six coordination of the iron atom.

  DOI：

  10.1016/0040-4039(92)88057-c
• 作为产物：
  描述：

  2-溴-5-叔丁基苯-1,3-二羧酸 在 sodium hydrogensulfide 作用下， 以 二乙二醇 为溶剂， 生成 5-Tert-butyl-2-methylsulfanylbenzene-1,3-dicarboxylic acid
  参考文献：
  名称：

  Synthesis and NMR characterization of a bis-strapped six-coordinate Fe(II) cytochrome-C model

  摘要：

  The new hexadentate bis-strapped porphyrin 6 has been synthesized with two different ansa, bringing in an intramolecular way, a nitrogen base and a thioether sixth ligand both necessary to mimic the natural cytochrome-C protein. H-1 NMR spectroscopy indicates clearly the six coordination of the iron atom.

  DOI：

  10.1016/0040-4039(92)88057-c

文献信息

• ZAU P. H. W.; MARTIN J. C., J. AMER. CHEM. SOC. <JACS-AT>, 1977, 99, NO 16, 5490-5491
  作者：ZAU P. H. W.、 MARTIN J. C.

  DOI：——

  日期：——
• Synthesis and NMR characterization of a bis-strapped six-coordinate Fe(II) cytochrome-C model
  作者：Bernard Boitrel、Alexandra Lecas-Nawrocka、Eric Rose

  DOI：10.1016/0040-4039(92)88057-c

  日期：1992.1

  The new hexadentate bis-strapped porphyrin 6 has been synthesized with two different ansa, bringing in an intramolecular way, a nitrogen base and a thioether sixth ligand both necessary to mimic the natural cytochrome-C protein. H-1 NMR spectroscopy indicates clearly the six coordination of the iron atom.