Pentylsulfanyl-acetic acid 2,3,4,5,6-pentakis-(2-pentylsulfanyl-acetoxy)-cyclohexyl ester | 136444-86-5

• 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: Pentylsulfanyl-acetic acid 2,3,4,5,6-pentakis-(2-pentylsulfanyl-acetoxy)-cyclohexyl ester
• CAS: 136444-86-5
• 化学式: C₄₈H₈₄O₁₂S₆
• 分子量: 1045.58
• InChiKey: OLKRDGNNHJIRQE-BOFJXSDSSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.01
• 重原子数：
  66.0
• 可旋转键数：
  42.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  157.8
• 氢给体数：
  0.0
• 氢受体数：
  18.0

反应信息

• 作为产物：
  描述：

  Pentylthioacetic acid 、 scyllo-inositol 在 三氟乙酸 作用下， 反应 18.0h， 生成 Pentylsulfanyl-acetic acid 2,3,4,5,6-pentakis-(2-pentylsulfanyl-acetoxy)-cyclohexyl ester
  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