(2-chloropyridin-4-yl)({[3-(trifluoromethyl)phenyl]sulfanyl})methanone

• ChemBase编号: 96712
• 分子式: C13H7ClF3NOS
• 平均质量: 317.7139896
• 单一同位素质量: 316.98889719
• SMILES: S(c1cccc(c1)C(F)(F)F)C(=O)c1cc(ncc1)Cl
• Canonical SMILES: Clc1nccc(c1)C(=O)Sc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H7ClF3NOS/c14-11-6-8(4-5-18-11)12(19)20-10-3-1-2-9(7-10)13(15,16)17/h1-7H
• InChIKey: SYPOIXKZUCXNIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-chloropyridin-4-yl)({[3-(trifluoromethyl)phenyl]sulfanyl})methanone
• IUPAC传统名: (2-chloropyridin-4-yl)({[3-(trifluoromethyl)phenyl]sulfanyl})methanone
• 别名: 3-(trifluoromethyl)phenyl 2-chloropyridine-4-carbothioate

登记号

• MDL号: MFCD00275123
• PubChem SID: 162083361
• PubChem CID: 2781956

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.5936327
• LogD (pH = 7.4): 4.5936337
• Log P: 4.5936337
• 摩尔折射率: 73.9871 cm^3
• 极化性: 27.087078 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