hexakis<(3-thiaoctanoyl)oxy>benzene | 108345-42-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: hexakis<(3-thiaoctanoyl)oxy>benzene
• 英文别名: [2,3,4,5,6-Pentakis[(2-pentylsulfanylacetyl)oxy]phenyl] 2-pentylsulfanylacetate；[2,3,4,5,6-pentakis[(2-pentylsulfanylacetyl)oxy]phenyl] 2-pentylsulfanylacetate
• CAS: 108345-42-2
• 化学式: C₄₈H₇₈O₁₂S₆
• 分子量: 1039.54
• InChiKey: HETLDRBDMOXEHC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  15.3
• 重原子数：
  66
• 可旋转键数：
  48
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  310
• 氢给体数：
  0
• 氢受体数：
  18

反应信息

• 作为产物：
  描述：

  Pentylthioacetic acid 在 草酰氯 作用下， 反应 4.0h， 生成 hexakis<(3-thiaoctanoyl)oxy>benzene
  参考文献：
  名称：

  Effect of heteroatoms in the side chains of disklike molecules on the formation of discotic liquid crystalline phases

  摘要：

  Incorportion of oxygen and sulfur atoms into the side chains of discotic liquid crystals generally results in a depression of both the crystal to discotic and discotic to isotropic transition temperatures relative to the n-alkyl analogue. In contrast, replacement of the methylenes in side-chain positions 4 of 2,3,6,7,10,11-hexakis(alkanoyloxy)triphenylenes increases the clearing (M-I) temperature from 120 to 200-degrees-C. This effect is specific for sulfur substitution, to the triphenylene series, and to the 4-position. It is not expected, based on a simple model for discotic-phase formation.

  DOI：

  10.1021/jo00021a020

文献信息

• Liquid crystals. 1. .beta.-Oxygen effect on stabilization of hexakis(acyloxy)benzene mesophase
  作者：Iwao Tabushi、Kazuo Yamamura、Yukihiro Okada

  DOI：10.1021/jo00388a029

  日期：1987.6
• Effect of heteroatoms in the side chains of disklike molecules on the formation of discotic liquid crystalline phases
  作者：David M. Collard、C. Peter Lillya

  DOI：10.1021/jo00021a020

  日期：1991.10

  Incorportion of oxygen and sulfur atoms into the side chains of discotic liquid crystals generally results in a depression of both the crystal to discotic and discotic to isotropic transition temperatures relative to the n-alkyl analogue. In contrast, replacement of the methylenes in side-chain positions 4 of 2,3,6,7,10,11-hexakis(alkanoyloxy)triphenylenes increases the clearing (M-I) temperature from 120 to 200-degrees-C. This effect is specific for sulfur substitution, to the triphenylene series, and to the 4-position. It is not expected, based on a simple model for discotic-phase formation.