(5-硝基-1,3-亚苯基)二((三氟甲基)硫烷) | 57830-50-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: (5-硝基-1,3-亚苯基)二((三氟甲基)硫烷)
• 英文名称: (5-nitro-1,3-phenylene)bis((trifluoromethyl)sulfane)
• 英文别名: 1,3-Bis-(trifluormethylthio)-5-nitrobenzol；1-Nitro-3,5-bis(trifluoromethylsulfanyl)benzene；1-nitro-3,5-bis(trifluoromethylsulfanyl)benzene
• CAS: 57830-50-9
• 化学式: C₈H₃F₆NO₂S₂
• 分子量: 323.24
• InChiKey: LFTHNVKQIOBZNA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  96.4
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  (5-硝基-1,3-亚苯基)二((三氟甲基)硫烷) 在 盐酸 、 硫酸 、 双氧水 、 碘 、 三氟甲烷硫醇铜 、 potassium iodide 、 tin(ll) chloride 、 sodium nitrite 作用下， 以 乙醇 为溶剂， 反应 2.08h， 生成 1,3,5-trichloro-2,4,6-tris(trifluoromethylsulfanyl)benzene
  参考文献：
  名称：

  Nondipolar Structures With Threefold Symmetry For Nonlinear Optics

  摘要：

  AbstractThe second‐order polarizabilities β(— 2ω; ω, ω) of six nondipolar NLO chromophores—1,3,5‐tris(isopropyl‐amino)‐2,4,6‐trinitrobenzene (1), 1,3,5‐tris(isopropylamino)‐2,4,6‐tris(trifluoro‐methylsulfonyl)benzene (2), tris(dimethyl‐imoniomethyl)methide diperchlorate (3), 2,4,6‐tris[4‐(N,N‐diethylamino)phenyl‐ethynyl]‐1,3,5‐triazine (4), 2,4,6‐tris[4‐(N,N‐diethylamino)phenyl]‐1,3,5‐triazine (5), and tris(2‐dimethylaminoethenyl)‐methinium perchlorate (6)—were studied by polarized hyper‐Rayleigh scattering (HRS). The NLO activity of these two‐dimensional NLO chromophores is attributed to three‐level contributions to the β values, for which different optimization strategies are investigated. Exceptionally large second‐order polarizabilities were observed for the conjugationally elongated structures: the β value of triazine 4 is 15 times larger than that of the one‐dimensional two‐level chromophore 4‐nitroaniline. Results obtained with the polarized HRS experiment are discussed with respect to local field corrections, calibration, and systematic sources of error.

  DOI：

  10.1002/chem.19970031107
• 作为产物：
  描述：

  1,3-二碘-5-硝基苯 、 三氟甲烷硫醇铜 以 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 以93%的产率得到(5-硝基-1,3-亚苯基)二((三氟甲基)硫烷)
  参考文献：
  名称：

  Nondipolar Structures With Threefold Symmetry For Nonlinear Optics

  摘要：

  AbstractThe second‐order polarizabilities β(— 2ω; ω, ω) of six nondipolar NLO chromophores—1,3,5‐tris(isopropyl‐amino)‐2,4,6‐trinitrobenzene (1), 1,3,5‐tris(isopropylamino)‐2,4,6‐tris(trifluoro‐methylsulfonyl)benzene (2), tris(dimethyl‐imoniomethyl)methide diperchlorate (3), 2,4,6‐tris[4‐(N,N‐diethylamino)phenyl‐ethynyl]‐1,3,5‐triazine (4), 2,4,6‐tris[4‐(N,N‐diethylamino)phenyl]‐1,3,5‐triazine (5), and tris(2‐dimethylaminoethenyl)‐methinium perchlorate (6)—were studied by polarized hyper‐Rayleigh scattering (HRS). The NLO activity of these two‐dimensional NLO chromophores is attributed to three‐level contributions to the β values, for which different optimization strategies are investigated. Exceptionally large second‐order polarizabilities were observed for the conjugationally elongated structures: the β value of triazine 4 is 15 times larger than that of the one‐dimensional two‐level chromophore 4‐nitroaniline. Results obtained with the polarized HRS experiment are discussed with respect to local field corrections, calibration, and systematic sources of error.

  DOI：

  10.1002/chem.19970031107

文献信息

• [EN] TRIAZOLE COMPOUNDS AS ANTIVIRALS<br/>[FR] COMPOSÉS TRIAZOLES EN TANT QU'ANTIVIRAUX
  申请人：HOFFMANN LA ROCHE

  公开号：WO2014006066A1

  公开（公告）日：2014-01-09

  The present invention discloses compounds of Formula I: wherein the variables in Formula I are defined as described herein. Also disclosed are pharmaceutical compositions containing such compounds and methods for using the compounds of Formula I in the prevention or treatment of HCV infection.

  本发明公开了公式I的化合物：其中公式I中的变量定义如本文所述。还公开了包含此类化合物的药物组合物以及使用公式I化合物预防或治疗HCV感染的方法。
• ANTIVIRAL COMPOUNDS
  申请人：Hoffmann-La Roche Inc.

  公开号：US20140010783A1

  公开（公告）日：2014-01-09

  The present invention discloses compounds of Formula I: wherein the variables in Formula I are defined as described herein. Also disclosed are pharmaceutical compositions containing such compounds and methods for using the compounds of Formula I in the prevention or treatment of HCV infection.

  本发明公开了I式化合物：其中I式中的变量根据本文所述定义。还公开了包含这些化合物的药物组合物，并公开了使用I式化合物预防或治疗HCV感染的方法。
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: F: PerFHalOrg.SVol.2, 6.2.1.6.10, page 251 - 267
  作者：

  DOI：——

  日期：——
• A New Method for the Syntheses of Aryl and Heteroaryl Trifluoromethyl Sulfides
  作者：L. M. YAGUPOLSKII、N. V. KONDRATENKO、V. P. SAMBUR

  DOI：10.1055/s-1975-23905

  日期：——
• Yagupol'skii, L. M.; Kondratenko, N. V.; Sanbur, V. P., Synthesis
  作者：Yagupol'skii, L. M.、Kondratenko, N. V.、Sanbur, V. P.

  DOI：——

  日期：——