N-[(2-ethoxycarbonylbenzene)sulfenyl]-2,1-benzisothiazolin-3-one | 857849-85-5

• 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-[(2-ethoxycarbonylbenzene)sulfenyl]-2,1-benzisothiazolin-3-one
• 英文别名: Ethyl 2-[(3-oxo-2,1-benzothiazol-1-yl)sulfanyl]benzoate
• CAS: 857849-85-5
• 化学式: C₁₆H₁₃NO₃S₂
• 分子量: 331.416
• InChiKey: QUHJPICCJKFBBD-UHFFFAOYSA-N

物化性质

• 熔点：
  160.8-161.8 °C(Solv: ethyl acetate (141-78-6); hexane (110-54-3))
• 沸点：
  500.2±52.0 °C(Predicted)
• 密度：
  1.43±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  22
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  97.2
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  N-[(2-ethoxycarbonylbenzene)sulfenyl]-2,1-benzisothiazolin-3-one 、 甲醇 反应 3.0h， 以32%的产率得到methyl (2-ethoxycarbonylbenzene)sulfenate
  参考文献：
  名称：

  The synthesis and reaction of N-sulfenyl heterocycles: development of effective sulfenylating reagents

  摘要：

  Various N-sulfenyl heterocycles were synthesized by transamination of sulfenamides using a chlorine gas-free method. The N-sulfenyl heterocycles behaved as sulfenylating reagents of anilines; N-sulfenylbenzimidazoles were the most effective. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2005.12.015
• 作为产物：
  描述：

  2,1-Benzisothiazolin-3-on 、 ethyl 2-sulfenamoylbenzoate 以 甲苯 为溶剂， 反应 10.0h， 以77%的产率得到N-[(2-ethoxycarbonylbenzene)sulfenyl]-2,1-benzisothiazolin-3-one
  参考文献：
  名称：

  The synthesis and reaction of N-sulfenyl heterocycles: development of effective sulfenylating reagents

  摘要：

  Various N-sulfenyl heterocycles were synthesized by transamination of sulfenamides using a chlorine gas-free method. The N-sulfenyl heterocycles behaved as sulfenylating reagents of anilines; N-sulfenylbenzimidazoles were the most effective. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2005.12.015

文献信息

• The synthesis and reaction of N-sulfenyl heterocycles: development of effective sulfenylating reagents
  作者：Masao Shimizu、Hidenori Fukazawa、Shigeru Shimada、Yoshimoto Abe

  DOI：10.1016/j.tet.2005.12.015

  日期：2006.3

  Various N-sulfenyl heterocycles were synthesized by transamination of sulfenamides using a chlorine gas-free method. The N-sulfenyl heterocycles behaved as sulfenylating reagents of anilines; N-sulfenylbenzimidazoles were the most effective. (c) 2005 Elsevier Ltd. All rights reserved.