3-nitro-4-{[5-(trifluoromethyl)pyridin-2-yl]sulfanyl}benzaldehyde

• ChemBase编号: 96765
• 分子式: C13H7F3N2O3S
• 平均质量: 328.2664896
• 单一同位素质量: 328.01294775
• SMILES: [N+](=O)(c1c(ccc(c1)C=O)Sc1ccc(cn1)C(F)(F)F)[O-]
• Canonical SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])Sc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C13H7F3N2O3S/c14-13(15,16)9-2-4-12(17-6-9)22-11-3-1-8(7-19)5-10(11)18(20)21/h1-7H
• InChIKey: FKKKFHUHOZSICH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-nitro-4-{[5-(trifluoromethyl)pyridin-2-yl]sulfanyl}benzaldehyde
• IUPAC传统名: 3-nitro-4-{[5-(trifluoromethyl)pyridin-2-yl]sulfanyl}benzaldehyde
• 别名: 3-nitro-4-{[5-(trifluoromethyl)-2-pyridyl]thio}benzaldehyde

登记号

• MDL号: MFCD00111122
• PubChem SID: 162083414
• PubChem CID: 2782061

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0690684
• LogD (pH = 7.4): 4.0691147
• Log P: 4.069115
• 摩尔折射率: 76.7811 cm^3
• 极化性: 27.13053 Å^3
• 极化表面积: 75.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true