3-[(4-chlorophenyl)sulfanyl]-5-(trifluoromethyl)pyridine-2-carbaldehyde

• ChemBase编号: 96686
• 分子式: C13H7ClF3NOS
• 平均质量: 317.7139896
• 单一同位素质量: 316.98889719
• SMILES: n1c(c(cc(c1)C(F)(F)F)Sc1ccc(cc1)Cl)C=O
• Canonical SMILES: O=Cc1ncc(cc1Sc1ccc(cc1)Cl)C(F)(F)F
• InChI: InChI=1S/C13H7ClF3NOS/c14-9-1-3-10(4-2-9)20-12-5-8(13(15,16)17)6-18-11(12)7-19/h1-7H
• InChIKey: BTPJWXKAPZVNAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-chlorophenyl)sulfanyl]-5-(trifluoromethyl)pyridine-2-carbaldehyde
• IUPAC传统名: 3-[(4-chlorophenyl)sulfanyl]-5-(trifluoromethyl)pyridine-2-carbaldehyde
• 别名: 3-[(4-chlorophenyl)thio]-5-(trifluoromethyl)pyridine-2-carboxaldehyde

登记号

• MDL号: MFCD00662785
• PubChem SID: 162083335
• PubChem CID: 2781913

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.8131614
• LogD (pH = 7.4): 4.81326
• Log P: 4.8132615
• 摩尔折射率: 73.5625 cm^3
• 极化性: 27.014105 Å^3
• 极化表面积: 29.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true