3-nitro-5-(trifluoromethyl)-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene

• ChemBase编号: 97845
• 分子式: C13H6F3NO2S
• 平均质量: 297.2524496
• 单一同位素质量: 297.0071341
• SMILES: s1c2c(c(cc(c2)C(F)(F)F)[N+](=O)[O-])c2ccccc12
• Canonical SMILES: [O-][N+](=O)c1cc(cc2c1c1ccccc1s2)C(F)(F)F
• InChI: InChI=1S/C13H6F3NO2S/c14-13(15,16)7-5-9(17(18)19)12-8-3-1-2-4-10(8)20-11(12)6-7/h1-6H
• InChIKey: KJLDQWABBAPGSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-nitro-5-(trifluoromethyl)-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene
• IUPAC传统名: 3-nitro-5-(trifluoromethyl)-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene
• 别名: 4-Nitro-2-(trifluoromethyl)-9-thiafluorene; 6-Nitro-4-(trifluoromethyl)-[1,1'-biphenyl]-2,2-diyl sulphide; 1-Nitro-3-(trifluoromethyl)dibenzo[b,d]thiophene

登记号

• PubChem SID: 162105097
• PubChem CID: 71300103

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.7626863
• LogD (pH = 7.4): 4.7626863
• Log P: 4.7626863
• 摩尔折射率: 68.9308 cm^3
• 极化性: 26.9057 Å^3
• 极化表面积: 45.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful/Irritant