| 193073-94-8

• 分子结构分类: 有机化合物 - 有机磷化合物
• CAS: 193073-94-8
• 化学式: C₁₃H₃₀O₆P₂ReS₂*Cl
• 分子量: 630.117
• InChiKey: FIMNOAPPAFLTGB-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -0.85
• 重原子数：
  25.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  115.06
• 氢给体数：
  4.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  trans-tetrapyridinedioxidorhenium(V) chloride 、 [3-[3-[3-[Bis(hydroxymethyl)phosphanyl]propylsulfanyl]propylsulfanyl]propyl-(hydroxymethyl)phosphanyl]methanol 以 水 为溶剂， 以80%的产率得到
  参考文献：
  名称：

  Syntheses and Characterization of Chemically Flexible, Water-Soluble Dithio−Bis(phosphine) Compounds:  (HOH₂C)₂P(CH₂)₂S(CH₂)₃S(CH₂)₂P(CH₂OH)₂, (HOH₂C)₂PCH₂CH₂S(CH₂)₄SCH₂CH₂P(CH₂OH)₂, and (HOH₂C)₂PCH₂CH₂CH₂S(CH₂)₃SCH₂CH₂CH₂P(CH₂OH)₂. Systematic Investigation of the Effect of Chain Length on the Coordination Chemistry of Rhenium(V). X-ray Crystal Structures of [ReO₂(HOH₂C)₂P(CH₂)₂S(CH₂)₃S(CH₂)₂P(CH₂OH)₂]₂(Cl)₂, [ReO₂(HOH₂C)₂P(CH₂)₂S(CH₂)₄S(CH₂)₂P-(CH₂OH)₂]₂(ReO₄^-)₂, and [ReO₂(HOH₂C)₂P(CH₂)₃S(CH₂)₃S(CH₂)₃P(CH₂OH)₂](Cl)

  摘要：

  The water-soluble dithio-bis(phosphine)s (HOH2C)(2)P(CH2)(2)S(CH2)(2)P(CH2OH)(2) (1), (HOH2C)(2)PCH2- CH2S(CH2)(4)SCH2CH2P(CH2OH)(2) (4), and (HOH2C)(2)PCH2CH2CH2S(CH2)(3)SCH2CH2CH2P(CH2OH)(2) (7) were synthesized in near-quantitative yield by the formylation of their appropriate phosphine hydride precursors in the presence of formaldehyde and oxygen-free ethanol. The reactions of 1, 4, and 7 with [ReO2(C5H5N)(4)](Cl) in refluxing water produced the water-soluble Re(V) complexes [ReO2(HOH2C)(2)P(CH2)(2)S(CH2)(3)S(CH2)(2)P(CH2OH)(2)](2)(Cl)(2) (8), [ReO2(HOH2C)(2)P(CH2)(2)S(CH2)(4)S(CH2)(2)P(CH2OH)(2)](2)(ReO4-)(2) (9), and [ReO2(HOH2C)(2)P-(Cl-2)(3)S (CH2)(3)S(CH2)(3)P(CH2OH)(2)](Cl) (10) The X-ray crystallographic analysis of 8-10, reported in this paper, confirmed the dioxorhenium(V) structures. All of the compounds were characterized by H-1, C-13, and P-31 NMR spectroscopy. HPLC chromatographic analysis of 8-10 demonstrated purities of >98% for each of the new complexes formed. X-ray data for [ReO2(HOH2C)(2)P(CH2)(2)S(CH2)(3)S(CH2)(2)P(CH2OH)(2)](2)(Cl)(2) (8): monoclinic, P2(1)/n, a = 10.7982(5) Angstrom, b = 23.486(1) Angstrom, c = 15.4408(8) Angstrom, beta = 94.539(1)degrees, Z = 4, R = 0.0246 (wR2 = 0.0574). For [ReO2(HOH2C)(2)P(CH2)(2)S(CH2)(4)S(CH2)(2)P(CH2OH)(2)](2)(ReO4-)(2) (9): triclinic, <(P)over bar 1>, a = 10.3762(5) Angstrom, b = 12.1099(6) Angstrom, c = 18.7555(9) Angstrom, alpha = 90.259(1)degrees, beta = 91.900(1)degrees, gamma = 104,965(1)degrees, Z = 2, R = 0.0546 (wR2 = 0.1412). For [ReO2(HOH2C)(2)P(CH2)(3)S(CH2)(3)S(CH2)(3)P(CH2OH)(2)] (10): monoclinic, P2(1)/n, a = 10.6224(6) Angstrom, b = 12.5532(8) Angstrom, c = 18.5757(11) Angstrom, beta = 103.663(10)degrees, Z = 4, R = 0.0261 (wR2 = 0.0656).

  DOI：

  10.1021/ic970097z