S-trifluoromethyl-N-fluorocarbonyl-iminosulfurmonofluoride | 28103-61-9

• 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-trifluoromethyl-N-fluorocarbonyl-iminosulfurmonofluoride
• 英文别名: N-fluoroformylimino-trifluoromethyl-sulfurfluoride；S-Fluoro-S-(trifluoromethyl)-N-(fluorocarbonyl)sulfimine；N-[fluoro(trifluoromethyl)-λ4-sulfanylidene]carbamoyl fluoride
• CAS: 28103-61-9
• 化学式: C₂F₅NOS
• 分子量: 181.086
• InChiKey: AMPAAPSFZMTKAR-UHFFFAOYSA-N

物化性质

• 沸点：
  75.02°C (estimate)
• 密度：
  1.84±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  48.6
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  S-trifluoromethyl-N-fluorocarbonyl-iminosulfurmonofluoride 生成 thiazyl-trifluoromethane
  参考文献：
  名称：

  PHOTOELEKTRONEN-SPEKTREN UND MOLEKÜLEIGENSCHAFTEN¹: CLV. ISOMERE THIONITROSYLE: H₃C[sbnd]N[dbnd]S und F₃C-S[tbnd]N

  摘要：

  Thermal fragmentation of the well-designed precursor molecules, 3,4-dihydro-1,2,3-thiadiazole and bis(dimethylamino)sulfide as well as N-fluoroformylimino-trifluoromethyl-sulfurfluoride allows to generate the kinetically unstable thionitrosyl derivatives H3C-N=S and F3C-S=N in the gasphase and to characterize them by their photoelectron spectroscopic ionization patterns. The assignment of the He (I) PE-spectra, which remain after digital subtraction of all PE bands from thermolytic side-products, is achieved via Koopmans' correlation with eigenvalues from geometry-optimized MNDO or ab initio calculations and is supported by a radical cation state comparison with chemically related molecules such as H3C-N=O or F-S=N.

  DOI：

  10.1080/10426509608046411
• 作为产物：
  描述：

  trifluoromethylmercaptoisocyanate 在 fluorine 作用下， 以 一氟三氯甲烷 为溶剂， 反应 6.0h， 以72%的产率得到S-trifluoromethyl-N-fluorocarbonyl-iminosulfurmonofluoride
  参考文献：
  名称：

  Bielefeldt, Dietmar; Haas, Alois, Chemische Berichte, 1983, vol. 116, # 3, p. 1257 - 1260

  摘要：

  DOI：

文献信息

• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: F: PerFHalOrg.2, 1.2, page 50 - 76
  作者：

  DOI：——

  日期：——
• Preparation of N-fluoroformyliminotrifluoromethylsulfur fluoride, CF3SF=NCFO
  作者：L. C. Duncan

  DOI：10.1021/ic50086a070

  日期：1970.4
• BIELEFELDT, D.;HAAS, A., CHEM. BER., 1983, 116, N 3, 1257-1260
  作者：BIELEFELDT, D.、HAAS, A.

  DOI：——

  日期：——
• Bielefeldt, Dietmar; Haas, Alois, Chemische Berichte, 1983, vol. 116, # 3, p. 1257 - 1260
  作者：Bielefeldt, Dietmar、Haas, Alois

  DOI：——

  日期：——
• PHOTOELEKTRONEN-SPEKTREN UND MOLEKÜLEIGENSCHAFTEN¹: CLV. ISOMERE THIONITROSYLE: H₃C[sbnd]N[dbnd]S und F₃C-S[tbnd]N
  作者：Bahman Solouki、Hans Bock、Herbert Roesky

  DOI：10.1080/10426509608046411

  日期：1996.7.1

  Thermal fragmentation of the well-designed precursor molecules, 3,4-dihydro-1,2,3-thiadiazole and bis(dimethylamino)sulfide as well as N-fluoroformylimino-trifluoromethyl-sulfurfluoride allows to generate the kinetically unstable thionitrosyl derivatives H3C-N=S and F3C-S=N in the gasphase and to characterize them by their photoelectron spectroscopic ionization patterns. The assignment of the He (I) PE-spectra, which remain after digital subtraction of all PE bands from thermolytic side-products, is achieved via Koopmans' correlation with eigenvalues from geometry-optimized MNDO or ab initio calculations and is supported by a radical cation state comparison with chemically related molecules such as H3C-N=O or F-S=N.