4-氯苯基硫酸盐 | 3233-55-4

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机硫酸及其衍生物
• 中文名称: 4-氯苯基硫酸盐
• 英文名称: p-Chlorphenylsulfonsaeure
• 英文别名: 4-Chlorophenyl sulfate；sulfuric acid mono-(4-chloro-phenyl ester)；Schwefelsaeure-mono-(4-chlor-phenylester)；(4-Chlor-phenyl)-hydrogensulfat；Mono-(4-chlor-phenyl)-sulfat；4-Chlorophenol sulphate；(4-chlorophenyl) hydrogen sulfate
• CAS: 3233-55-4
• 化学式: C₆H₅ClO₄S
• 分子量: 208.622
• InChiKey: BUNNXPBXKIHAAQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  72
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-氯苯基硫酸盐 在 alkaline phosphatase 作用下， 以 various solvent(s) 为溶剂， 生成 sodium 4-chlorophenolate
  参考文献：
  名称：

  Do Electrostatic Interactions with Positively Charged Active Site Groups Tighten the Transition State for Enzymatic Phosphoryl Transfer?

  摘要：

  The effect of electrostatic interactions on the transition-state character for enzymatic phosphoryl transfer has been a subject of much debate. In this work, we investigate the transition state for alkaline phosphatase (AP) using linear free-energy relationships (LIFERs). We determined k(cat)/K-M for a series of aryl sulfate ester monoanions to obtain the Bronsted coefficient, beta(lg)., and compared the value to that obtained previously for a series of aryl phosphorothioate ester dianion substrates. Despite the difference in substrate charge, the observed Bronsted coefficients for AP-catalyzed aryl sulfate and aryl phosphorothioate hydrolysis (-0.76 +/- 0.14 and -0.77 +/- 0.10, respectively) are strikingly similar, with steric effects being responsible for the uncertainties in these values. Aryl sulfates and aryl phosphates react via similar loose transition states in solution. These observations suggest an apparent equivalency of the transition states for phosphorothioate and sulfate hydrolysis reactions at the AP active site and, thus, negligible effects of active site electrostatic interactions on charge distribution in the transition state.

  DOI：

  10.1021/ja0480421
• 作为产物：
  描述：

  对氯苯酚 在 吡啶 、 氯磺酸 、 氯仿 作用下， 生成 4-氯苯基硫酸盐
  参考文献：
  名称：

  Neuberg; Wagner, Biochemische Zeitschrift, 1925, vol. 161, p. 501

  摘要：

  DOI：

文献信息

• Sulfonation and sulfation in reactions of <i>C</i> -methylated phenols and anisoles with sulfur trioxide. 4-Substituted phenyl hydrogen sulfates: Effective reagents for transsulfonation
  作者：Hans D. Goossens、Hans J. A. Lambrechts、Hans Cerfontain、Peter de Wit

  DOI：10.1002/recl.19881070606

  日期：——

  The sulfation and sulfonation of the methyl- and dimethylphenols with 0.9 and 4.0 equiv. of SO3 in nitromethane at 0°C have been studied. On using 0.9 equiv. of SO3, the sulfonic acid product distributions are determined by the ortho- and para-directing effect of the activating hydroxy substituent. In the reactions with 4.0 equiv. of SO3, the sulfonic acid product distributions are affected by the

  甲基苯酚和二甲基苯酚的当量和当量为0.9和4.0的硫酸化和磺化。已经研究了0°C下硝基甲烷中的SO 3含量。在使用0.9当量时 对于SO 3而言，磺酸产物的分布取决于活化羟基取代基的邻位和对位作用。在与4.0当量的反应中。在SO 3中，磺酸产物的分布受相应的苯基硫酸氢盐的主要初始形成和随后的磺化作用的影响，其中大部分的OSO 3 H取代基被电子钝化，并且（主要）对位-指挥。为了进行比较，还研究了甲基茴香醚，甲磺酸苯基酯和2，3-二氢苯并呋喃的磺化作用。
• Synthesis of novel flavonoid derivatives as potential HIV- Integrase inhibitors
  作者：Nelly N. Mateeva、Rao N. Kode、Kinfe K. Redda

  DOI：10.1002/jhet.5570390620

  日期：2002.11

  Eighteen novel flavonoid derivatives - substituted chalcones and flavones were synthesized and characterized by using NMR, IR, UV/Vis spectroscopy and elemental analysis. The target compounds were achieved by using a sequence of simple and effective reactions starting from phloroglucinol. The initial hydroxyl groups were protected by methylation and in the final flavones the 5-OH group was selectively

  合成了十八种新的类黄酮衍生物-取代的查耳酮和黄酮，并通过NMR，IR，UV / Vis光谱和元素分析对其进行了表征。通过使用一系列从间苯三酚开始的简单有效的反应，可以实现目标化合物。最初的羟基被甲基化保护，而在最后的黄酮中，5-OH通过AlBr 3选择性地脱甲基。5-甲氧基黄酮显示强荧光，在除去甲基后将其猝灭。