S(N-sulfinylimine)-perfluoromethyldisulphane | 145300-39-6

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 卤代烷
• 英文名称: S(N-sulfinylimine)-perfluoromethyldisulphane
• 英文别名: N-(Trifluormethyldisulfanyl)sulfinylimin；S-trifluoromethyldisulfanyl sulfinylimine；trifluoro-[(sulfinylamino)disulfanyl]methane
• CAS: 145300-39-6
• 化学式: CF₃NOS₃
• 分子量: 195.21
• InChiKey: FUOIBUVWKVVLAL-UHFFFAOYSA-N

物化性质

• 沸点：
  109.8±50.0 °C(Predicted)
• 密度：
  1.80±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  9.0
• 可旋转键数：
  2.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  29.43
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  S(N-sulfinylimine)-perfluoromethyldisulphane 在 水 作用下， 反应 4.0h， 以95%的产率得到Ammonium-S-(trifluormethylsulfanyl)thiosulfat
  参考文献：
  名称：

  Brosius, Axel; Haas, Alois; Pryka, Michael, Chemische Berichte, 1994, vol. 127, # 3, p. 457 - 464

  摘要：

  DOI：
• 作为产物：
  描述：

  chloro(trifluoromethyl)disulfane 在 N-sulfinyl trimethylsilanamine 作用下， 生成 S(N-sulfinylimine)-perfluoromethyldisulphane
  参考文献：
  名称：

  S-trifluoromethyldisulfanyl sulfinylimine, CF3SSNSO: structure and conformation in the electronic ground and excited states

  摘要：

  The molecular structure of S-trifluoromethyldisulfanyl sulfinylimine, CF3-S-N=S=O, was determined by gas electron diffraction (GED) and quantum chemical calculations (HF/3-21G*, HF/6-31G*, BPW91/6-31G* and B3PW91/6-31G*). Experimental and theoretical methods result in a structure with a planar S-S-N=S=O skeleton and the CF3 group out of this plane. The S-S single bond possesses anti-orientation relative to the N=S double bond and the S-N single bond syn-orientation with respect to the S=O double bond. The following skeletal parameters (r(a) values with 3 sigma uncertainties) were derived from the GED analysis: S=O, 1.458 (4) Angstrom; S=N, 1.523(6) Angstrom; S-N, 1.681(6) Angstrom; S-C, 1.824(7) Angstrom; S-S, 2.016(4) Angstrom; N=S=O, 116.3(17)degrees; S-N=S, 125.9(13)degrees; S-S-N, 97.9(14)degrees; S-S-C, 103.9(12)degrees; and C-S-S-N, 81.3(94)degrees. The Raman (liquid) and UV (gas) spectra were recorded. Using the time-dependent theory of Raman scattering, the evaluation of the Raman excitation profiles together with UV data results in the dimensionless displacements (Delta) in normal coordinates for the excited state. These were transformed to internal coordinate values (delta). (C) 1998 Elsevier Science B.V.

  DOI：

  10.1016/s0022-2860(98)00282-8

文献信息

• Brosius, Axel; Haas, Alois; Pryka, Michael, Chemische Berichte, 1994, vol. 127, # 3, p. 457 - 464
  作者：Brosius, Axel、Haas, Alois、Pryka, Michael

  DOI：——

  日期：——
• S-trifluoromethyldisulfanyl sulfinylimine, CF3SSNSO: structure and conformation in the electronic ground and excited states
  作者：R.M. Romano、C.O.Della Védova、A. Pfeiffer、H.-G. Mack、H. Oberhammer

  DOI：10.1016/s0022-2860(98)00282-8

  日期：1998.4

  The molecular structure of S-trifluoromethyldisulfanyl sulfinylimine, CF3-S-N=S=O, was determined by gas electron diffraction (GED) and quantum chemical calculations (HF/3-21G*, HF/6-31G*, BPW91/6-31G* and B3PW91/6-31G*). Experimental and theoretical methods result in a structure with a planar S-S-N=S=O skeleton and the CF3 group out of this plane. The S-S single bond possesses anti-orientation relative to the N=S double bond and the S-N single bond syn-orientation with respect to the S=O double bond. The following skeletal parameters (r(a) values with 3 sigma uncertainties) were derived from the GED analysis: S=O, 1.458 (4) Angstrom; S=N, 1.523(6) Angstrom; S-N, 1.681(6) Angstrom; S-C, 1.824(7) Angstrom; S-S, 2.016(4) Angstrom; N=S=O, 116.3(17)degrees; S-N=S, 125.9(13)degrees; S-S-N, 97.9(14)degrees; S-S-C, 103.9(12)degrees; and C-S-S-N, 81.3(94)degrees. The Raman (liquid) and UV (gas) spectra were recorded. Using the time-dependent theory of Raman scattering, the evaluation of the Raman excitation profiles together with UV data results in the dimensionless displacements (Delta) in normal coordinates for the excited state. These were transformed to internal coordinate values (delta). (C) 1998 Elsevier Science B.V.