2-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}pyridin-1-ium-1-olate

• ChemBase编号: 95321
• 分子式: C12H7F3N2O3S
• 平均质量: 316.2557896
• 单一同位素质量: 316.01294775
• SMILES: [N+](=O)(c1c(ccc(c1)C(F)(F)F)Sc1[n+](cccc1)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Sc1cccc[n+]1[O-])C(F)(F)F
• InChI: InChI=1S/C12H7F3N2O3S/c13-12(14,15)8-4-5-10(9(7-8)17(19)20)21-11-3-1-2-6-16(11)18/h1-7H
• InChIKey: IJUWDIXJKDTFPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}pyridin-1-ium-1-olate
• IUPAC传统名: 2-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}pyridin-1-ium-1-olate
• 别名: 2-{[2-nitro-4-(trifluoromethyl)phenyl]thio}pyridinium-1-olate

登记号

• MDL号: MFCD00104584
• PubChem SID: 162081971
• PubChem CID: 2779570

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.108876
• LogD (pH = 7.4): 3.1088765
• Log P: 3.1088765
• 摩尔折射率: 72.7949 cm^3
• 极化性: 25.73766 Å^3
• 极化表面积: 71.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true