4-p-hydroxyphenyl-2,2,4-trimethylthiachroman-1,1-dioxide | 60032-42-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 硫铬烷
• 英文名称: 4-p-hydroxyphenyl-2,2,4-trimethylthiachroman-1,1-dioxide
• 英文别名: 4-p-Hydroxyphenyl-2,2,4-trimethylthiachroman-1,1-dioxid；4-(2,2,4-trimethyl-1,1-dioxo-3H-thiochromen-4-yl)phenol
• CAS: 60032-42-0
• 化学式: C₁₈H₂₀O₃S
• 分子量: 316.421
• InChiKey: VLIAJWALVLQDKA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  22
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  62.8
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  4-(p-hydroxyphenyl)-2,2,4-trimethylthiachroman 在 双氧水 作用下， 以 溶剂黄146 为溶剂， 生成 4-p-hydroxyphenyl-2,2,4-trimethylthiachroman-1,1-dioxide
  参考文献：
  名称：

  Crystal and molecular structure of 4-p-hydroxyphenyl-2,2,4-trimethylthiachroman-1,1-dioxide

  摘要：

  The title compound 1 crystallizes as colorless polyhedra in the monoclinic polar space group Cc, with a = 8.107(2), b = 21.577(3), c = 9.542(2) angstrom, beta = 103.58(2)-degrees, by contrast with its thioether precursor 3, crystals of which have the trigonal space group R3BAR. The structure comprises infinite chains of molecules linked head-to-tail by S=O ... HO hydrogen bonds of length 2.723(2) angstrom, with H ... O contact 1.97(4) angstrom and O-H ... O 177(3)-degrees; H ... O=S 146(1)-degrees.

  DOI：

  10.1007/bf01161339

文献信息

• Crystal and molecular structure of 4-p-hydroxyphenyl-2,2,4-trimethylthiachroman-1,1-dioxide
  作者：C. S. Frampton、D. D. MacNicol、P. R. Mallinson、J. D. White

  DOI：10.1007/bf01161339

  日期：1992.10

  The title compound 1 crystallizes as colorless polyhedra in the monoclinic polar space group Cc, with a = 8.107(2), b = 21.577(3), c = 9.542(2) angstrom, beta = 103.58(2)-degrees, by contrast with its thioether precursor 3, crystals of which have the trigonal space group R3BAR. The structure comprises infinite chains of molecules linked head-to-tail by S=O ... HO hydrogen bonds of length 2.723(2) angstrom, with H ... O contact 1.97(4) angstrom and O-H ... O 177(3)-degrees; H ... O=S 146(1)-degrees.