4-methoxyphenylsulfate monoester | 3233-60-1

• 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
• 英文名称: 4-methoxyphenylsulfate monoester
• 英文别名: 4-Methoxy-phenylsulfat；sulfuric acid mono-(4-methoxy-phenyl ester)；O'-Sulfo-O-methyl-hydrochinon；Schwefelsaeure-mono-(4-methoxy-phenylester)；(4-Methoxy-phenyl)-hydrogensulfat；Sulfuric acid 4-methoxyphenyl ester；(4-methoxyphenyl) hydrogen sulfate
• CAS: 3233-60-1
• 化学式: C₇H₈O₅S
• 分子量: 204.204
• InChiKey: IGTMFIJOUADBDC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  81.2
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  4-methoxyphenylsulfate monoester 在 alkaline phosphatase 作用下， 以 various solvent(s) 为溶剂， 生成 4-甲氧基苯基氧化钠
  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：

  三氧化硫吡啶 、 4-甲氧基苯酚 以 甲苯 为溶剂， 生成 4-methoxyphenylsulfate monoester
  参考文献：
  名称：

  Ground state structures of sulfate monoesters and sulfamates reveal similar reaction coordinates for sulfuryl and sulfamyl transfer

  摘要：

  低温X射线晶体学确定的5种磺酸盐单酯和11种磺酰胺酯的结构/反应活性及结构/结构相关性揭示了相似的基态形变，这表明磺酰基和磺酰氨基转移具有相似的反应坐标。

  DOI：

  10.1039/b513712h

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。
• COMPOSITIONS AND METHODS FOR TREATING ESTROGEN-RELATED MEDICAL DISORDERS
  申请人：THE BOARD OF TRUSTEES OF THE UNIVERSITY OF ILLINOIS

  公开号：US20150291552A1

  公开（公告）日：2015-10-15

  Disclosed herein are methods for treatment of estrogen-related medical disorders. The methods of treatment may comprise administering to a subject in need of such treatment a composition comprising a therapeutically effective amount of at least one compound of formula (I) or a pharmaceutically acceptable salt thereof.

  本文公开了治疗雌激素相关医学疾病的方法。治疗方法可能包括向需要此类治疗的受试者给予一种组合物，该组合物包含至少一种式（I）化合物或其药学上可接受的盐的治疗有效量。
• SET OF BIOMARKERS FOR THE DIAGNOSIS OF BRUGADA SYNDROME
  申请人：Cardiomix S.r.l.

  公开号：EP3865591A1

  公开（公告）日：2021-08-18

  The present invention relates to a specific set of circulating biomarkers and related methods and kits for the diagnosis of Brugada Syndrome in a human being.

  本发明涉及一组特定的循环生物标志物及相关方法和试剂盒，用于诊断人类的布鲁格达综合征。
• Cerfontain, Hans; Coenjaarts, Norbert J.; Koeberg-Telder, Ankie, Recueil des Travaux Chimiques des Pays-Bas, 1989, vol. 108, # 1, p. 7 - 13
  作者：Cerfontain, Hans、Coenjaarts, Norbert J.、Koeberg-Telder, Ankie

  DOI：——

  日期：——
• 365. The hydrolysis of arylsulphuric acids. Part III
  作者：G. Norman Burkhardt、Charles Horrex、Doreen I. Jenkins

  DOI：10.1039/jr9360001649

  日期：——