| 1265227-89-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 1265227-89-1
• 化学式: C₆₄H₅₄AgO₃P₃S
• 分子量: 1103.99
• InChiKey: BUYJNUCGBBAEIR-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  12.0
• 重原子数：
  72.0
• 可旋转键数：
  17.0
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.02
• 拓扑面积：
  46.53
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  3-(4-methoxyphenyl)-2-sulfanylpropenoic acid 、 AgNO₃(PPh₃) 在 NaOCOCH₃ 作用下， 以 氯仿 、 水 为溶剂， 以81%的产率得到
  参考文献：
  名称：

  Intra- and intermolecular hydrogen bonds in [Ag(PPh3)3(HL)] complexes [H2L: H2xspa=3(aryl)-2-sulfanylpropenoic acids; H2cpa=2-cyclopentylidene-2-sulfanylacetic acid]

  摘要：

  Compounds of the type [Ag(PPh3)(3)(HL)] [H(2)xspa=3(aryl)-2-sulfanylpropenoic acids: x = Clp [3-(2-chlorophenyl)-], -o-mp [3-(2-methoxyphenyl)-], -p-mp[3-(4-methoxyphenyl)-], -o-hp [3-(2-hydroxyphenyl)-], -p-hp [3-(4-hydroxyphenyl-); H(2)cpa = 2-cyclopentylidene-2-sulfanylacetic acid] were synthesized and characterised by IR and NMR (H-1 C-13 and P-31) spectroscopy and by FAB mass spectrometry. The crystal structures of [Ag(PPh3)(3)(HClpspa)], [Ag(PPh3)(3)(H-o-mpspa)], [Ag(PPh3)(3)(H-p-mpspa)] and [Ag(PPh3)(3)-(Hcpa)] reveal the presence of discrete molecular units containing an intramolecular O-H center dot center dot center dot S hydrogen bond between the S atom and one of the O atoms of the COOH group. This intramolecular hydrogen bond remains in [Ag(PPh3)(3)(H-o-hpspa)]center dot EtOH and [Ag(PPh3)(3)(H-p-hpspa)] but in both cases polymeric structures are built on the basis of O-H center dot center dot center dot O interactions that involve the -OH substituent of the phenyl group of the sulfanylpropenoate fragment. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2010.09.027