(2-Chloro-4-methyl-phenyl)-sulfamic acid

• 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: (2-Chloro-4-methyl-phenyl)-sulfamic acid
• 英文别名: N-(2-Chloro-4-methylphenyl)sulfamic acid；(2-chloro-4-methylphenyl)sulfamic acid
• 化学式: C₇H₈ClNO₃S
• 分子量: 221.664
• InChiKey: ANSVOJUIAIRAMO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  74.8
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2-氯-4-甲基苯胺 在 碳酸甲丙酯 、 2-picoline sulfur trioxide complex 作用下， 反应 1.0h， 生成 (2-Chloro-4-methyl-phenyl)-sulfamic acid
  参考文献：
  名称：

  Structure−Taste Relationships for Disubstituted Phenylsulfamate Tastants Using Classification and Regression Tree (CART) Analysis

  摘要：

  Forty-two new disubstituted phenylsulfamates have been synthesized, and 30 of these have been combined with 40 already available from earlier work to create a training database of 70 compounds. On the basis of panel taste data these were divided into three categories, N (nonsweet), N/S (nonsweet/sweet), and ( S) sweet, and a "sweetness value" or weighting was also calculated for each compound. Using these 70 compounds as a training set and a series of nine predictors derived from Corey-Pauling-Koltun (CPK) models, calculated from the PC SPARTAN PRO program and Hammett sigma values taken from the literature, a classification and regression tree analysis ( CART) was carried out leading to a regression tree that correctly classified 62 of the 70 compounds (89% overall correct classification). The tree's predictive ability varies for the different taste categories, and for nonsweet compounds it is virtually 100%; for nonsweet/sweet compounds it is 66%, and for sweet compounds it is approximate to 75%. This tree correctly predicted taste categories for 10 compounds from a test set of 12 randomly selected from among the 42 new compounds (83% correct classification). Therefore, it can be used with a good degree of confidence to predict the tastes of disubstituted phenylsulfamates. For the design of new sweeteners, appropriate values or ranges of the descriptors are derived.

  DOI：

  10.1021/jf0606656

文献信息

• Flammschutzmittel und schwerentflammbarer Polyurethanschaum sowie Verfahren zu dessen Herstellung
  申请人：Odenwald Chemie GmbH

  公开号：EP0054767B1

  公开（公告）日：1985-09-11
• US4455396A
  申请人：——

  公开号：US4455396A

  公开（公告）日：1984-06-19
• US4547526A
  申请人：——

  公开号：US4547526A

  公开（公告）日：1985-10-15
• Structure−Taste Relationships for Disubstituted Phenylsulfamate Tastants Using Classification and Regression Tree (CART) Analysis
  作者：William J. Spillane、Damien P. Kelly、Patrick J. Curran、Brendan G. Feeney

  DOI：10.1021/jf0606656

  日期：2006.8.1

  Forty-two new disubstituted phenylsulfamates have been synthesized, and 30 of these have been combined with 40 already available from earlier work to create a training database of 70 compounds. On the basis of panel taste data these were divided into three categories, N (nonsweet), N/S (nonsweet/sweet), and ( S) sweet, and a "sweetness value" or weighting was also calculated for each compound. Using these 70 compounds as a training set and a series of nine predictors derived from Corey-Pauling-Koltun (CPK) models, calculated from the PC SPARTAN PRO program and Hammett sigma values taken from the literature, a classification and regression tree analysis ( CART) was carried out leading to a regression tree that correctly classified 62 of the 70 compounds (89% overall correct classification). The tree's predictive ability varies for the different taste categories, and for nonsweet compounds it is virtually 100%; for nonsweet/sweet compounds it is 66%, and for sweet compounds it is approximate to 75%. This tree correctly predicted taste categories for 10 compounds from a test set of 12 randomly selected from among the 42 new compounds (83% correct classification). Therefore, it can be used with a good degree of confidence to predict the tastes of disubstituted phenylsulfamates. For the design of new sweeteners, appropriate values or ranges of the descriptors are derived.