N-o-methylphenylferrocenesulfomanide | 334919-78-7

• 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: N-o-methylphenylferrocenesulfomanide
• 英文别名: cyclopenta-1,3-diene;iron(2+);N-(2-methylphenyl)cyclopenta-2,4-diene-1-sulfonamide
• CAS: 334919-78-7
• 化学式: C₁₇H₁₇FeNO₂S
• 分子量: 355.24
• InChiKey: VWSVPXMUETZBMW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.92
• 重原子数：
  22
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  54.6
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  ferrocene sulfonyl chloride 、 邻甲苯胺 以 乙醚 为溶剂， 以59.3%的产率得到N-o-methylphenylferrocenesulfomanide
  参考文献：
  名称：

  Ferrocene derivatives (I). Synthesis and X-ray structure determination of N-o-methylphenylferrocenesulfonamide

  摘要：

  N-o-Methylphenylferrocenesulfonamide was synthesized from the reaction of ferrocenesulfonyl chloride with o-toluidine. The structure was determined by single-crystal diffraction. Crystal data: monoclinic, P2(1)/c, with unit cell dimensions of a = 10.436(2), b = 12.377(3) c = 12.6431(3) Angstrom, and beta = 107.42(1)degrees, V = 1558.1(6) Angstrom (3), Z = 4. The most stable structure of the complex in theory was obtained by the Hartree-Fock SCF Of GAUSSIAN 98W, and the two results have been compared. (C) 2001 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0022-328x(01)00899-3