4,8-di(toluene-p-sulfonyl)-1-thia-4,8-diazacyclodecane | 126212-93-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4,8-di(toluene-p-sulfonyl)-1-thia-4,8-diazacyclodecane
• 英文别名: 4,8-Bis-(4-methylphenyl)sulfonyl-1,4,8-thiadiazecane；4,8-bis-(4-methylphenyl)sulfonyl-1,4,8-thiadiazecane
• CAS: 126212-93-9
• 化学式: C₂₁H₂₈N₂O₄S₃
• 分子量: 468.662
• InChiKey: BUXGCRMDLBHEQZ-UHFFFAOYSA-N

物化性质

• 沸点：
  640.9±65.0 °C(Predicted)
• 密度：
  1.280±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  30
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  117
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  4,8-di(toluene-p-sulfonyl)-1-thia-4,8-diazacyclodecane 在 氢溴酸 、 苯酚 作用下， 反应 72.0h， 以46%的产率得到1-thia-4,8-diazacyclodecane dihydrobromide
  参考文献：
  名称：

  Synthesis of an N2S-cyclodecane macrocycle and its nickel(II) complex

  摘要：

  The ligand 1-thia-4,8-diazacyclodecane ([10]aneN2S, L1) and its nickel(II) complex have been synthesised and characterised. The complex [Ni([10]aneN2S)2]Br2 crystallised in the space group P2(1)/n (no. 14) with a = 11.41 9(3), b = 9.439(2), c = 10.288(3) angstrom and beta = 96.66(3)-degrees. Refinement converged with R = 0.0411 (R' = 0.0472) for 115 parameters using 1559 reflections with l > 3sigma(l). The metal-ion complex is nominally octahedral with mean Ni-N and Ni-S bond lengths of 2.142(5) and 2.395(1) angstrom respectively. Oxidation of the nickel(II) complex results in the formation of a nickel(III) species which exhibits a tetragonally elongated geometry according to the ESR spectrum obtained. Spectroscopic and redox properties of the complex are compared with those of other ligands in the ten-membered series and with the nine-membered ring analogues.

  DOI：

  10.1039/dt9920002967
• 作为产物：
  描述：

  N-甲苯磺酰基氮杂环丙烷 在 sodium sulfide 、 sodium hydride 作用下， 以 乙醇 、 水 为溶剂， 反应 8.0h， 生成 4,8-di(toluene-p-sulfonyl)-1-thia-4,8-diazacyclodecane
  参考文献：
  名称：

  Synthesis of an N2S-cyclodecane macrocycle and its nickel(II) complex

  摘要：

  The ligand 1-thia-4,8-diazacyclodecane ([10]aneN2S, L1) and its nickel(II) complex have been synthesised and characterised. The complex [Ni([10]aneN2S)2]Br2 crystallised in the space group P2(1)/n (no. 14) with a = 11.41 9(3), b = 9.439(2), c = 10.288(3) angstrom and beta = 96.66(3)-degrees. Refinement converged with R = 0.0411 (R' = 0.0472) for 115 parameters using 1559 reflections with l > 3sigma(l). The metal-ion complex is nominally octahedral with mean Ni-N and Ni-S bond lengths of 2.142(5) and 2.395(1) angstrom respectively. Oxidation of the nickel(II) complex results in the formation of a nickel(III) species which exhibits a tetragonally elongated geometry according to the ESR spectrum obtained. Spectroscopic and redox properties of the complex are compared with those of other ligands in the ten-membered series and with the nine-membered ring analogues.

  DOI：

  10.1039/dt9920002967

文献信息

• Wambeke, D. M.; Lippens, W.; Herman, G. G., Bulletin des Societes Chimiques Belges, 1989, vol. 98, # 5, p. 307 - 310
  作者：Wambeke, D. M.、Lippens, W.、Herman, G. G.、Goemminne, A. M.

  DOI：——

  日期：——
• Synthesis of an N2S-cyclodecane macrocycle and its nickel(II) complex
  作者：Savitri Chandrasekhar、Alexander McAuley

  DOI：10.1039/dt9920002967

  日期：——

  The ligand 1-thia-4,8-diazacyclodecane ([10]aneN2S, L1) and its nickel(II) complex have been synthesised and characterised. The complex [Ni([10]aneN2S)2]Br2 crystallised in the space group P2(1)/n (no. 14) with a = 11.41 9(3), b = 9.439(2), c = 10.288(3) angstrom and beta = 96.66(3)-degrees. Refinement converged with R = 0.0411 (R' = 0.0472) for 115 parameters using 1559 reflections with l > 3sigma(l). The metal-ion complex is nominally octahedral with mean Ni-N and Ni-S bond lengths of 2.142(5) and 2.395(1) angstrom respectively. Oxidation of the nickel(II) complex results in the formation of a nickel(III) species which exhibits a tetragonally elongated geometry according to the ESR spectrum obtained. Spectroscopic and redox properties of the complex are compared with those of other ligands in the ten-membered series and with the nine-membered ring analogues.