methyl trans-3-<(2-(methoxycarbonyl)phenyl)sulfinyl>acrylate | 100790-15-6

• 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: methyl trans-3-<(2-(methoxycarbonyl)phenyl)sulfinyl>acrylate
• 英文别名: methyl trans-3-[(2-(methoxycarbonyl)phenyl)sulfinyl]acrylate；2-[[(1E)-3-Methoxy-3-oxo-1-propenyl]sulfinyl]benzoic acid, methyl ester；methyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]sulfinylbenzoate
• CAS: 100790-15-6
• 化学式: C₁₂H₁₂O₅S
• 分子量: 268.29
• InChiKey: AVFHQNXRBNBABQ-BQYQJAHWSA-N

物化性质

• 熔点：
  121-122 °C
• 沸点：
  466.4±30.0 °C(Predicted)
• 密度：
  1.35±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  18
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  88.9
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  甲醇 、 3H-1,2-benzodithiol-3-one 1-oxide 、 丙炔酸甲酯 以 苯 为溶剂， 反应 120.0h， 以79%的产率得到methyl trans-3-<(2-(methoxycarbonyl)phenyl)sulfinyl>acrylate
  参考文献：
  名称：

  摘要：

  Evidence for the formation of unstable sulfenic acids (RSOH) as reaction intermediates is commonly provided by trapping these compounds with methyl propiolate. The crystal structure of a vinyl sulfoxide derived from the trapping of a sulfenic acid with methyl propiolate is reported here. The title compound C12H12O5S crystallized in the triclinic space group, P1 with unit cell parameters: a = 6.1600(4), b = 9.7286(7), c = 11.3698(8) Angstrom, alpha = 112.024(1), beta = 94.662(1), gamma = 95.429(1)degrees, and Z = 2.

  DOI：

  10.1023/a:1009518127038

文献信息

• Chemistry of sulfenic acids. 7. Reason for the high reactivity of sulfenic acids. Stabilization by intramolecular hydrogen bonding and electronegativity effects
  作者：Franklin A. Davis、Linda A. Jenkins、Robert L. Billmers

  DOI：10.1021/jo00357a017

  日期：1986.4
• DAVIS, F. A.;JENKINS, L. A.;BILLMERS, R. L., J. ORG. CHEM., 1986, 51, N 7, 1033-1040
  作者：DAVIS, F. A.、JENKINS, L. A.、BILLMERS, R. L.

  DOI：——

  日期：——
• ——
  作者：Kaushik Mitra、Charles L. Barnes、Kent S. Gates

  DOI：10.1023/a:1009518127038

  日期：——

  Evidence for the formation of unstable sulfenic acids (RSOH) as reaction intermediates is commonly provided by trapping these compounds with methyl propiolate. The crystal structure of a vinyl sulfoxide derived from the trapping of a sulfenic acid with methyl propiolate is reported here. The title compound C12H12O5S crystallized in the triclinic space group, P1 with unit cell parameters: a = 6.1600(4), b = 9.7286(7), c = 11.3698(8) Angstrom, alpha = 112.024(1), beta = 94.662(1), gamma = 95.429(1)degrees, and Z = 2.