2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(methanesulfonylmethyl)pyridine

• ChemBase编号: 786395
• 分子式: C14H11ClF3NO2S
• 平均质量: 349.7558496
• 单一同位素质量: 349.01511194
• SMILES: c1(C(F)(F)F)cc(c2ncc(CS(=O)(=O)C)cc2)ccc1Cl
• Canonical SMILES: Clc1ccc(cc1C(F)(F)F)c1ccc(cn1)CS(=O)(=O)C
• InChI: InChI=1S/C14H11ClF3NO2S/c1-22(20,21)8-9-2-5-13(19-7-9)10-3-4-12(15)11(6-10)14(16,17)18/h2-7H,8H2,1H3
• InChIKey: ROVYFEYHXXMGMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(methanesulfonylmethyl)pyridine
• IUPAC传统名: 2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(methanesulfonylmethyl)pyridine
• 别名: 2-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(methylsulfonyl)methyl]pyridine

理论计算性质

JChem

• Acid pKa: 17.972446
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8584523
• LogD (pH = 7.4): 2.8728008
• Log P: 2.872987
• 摩尔折射率: 78.4484 cm^3
• 极化性: 31.215403 Å^3
• 极化表面积: 47.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.12
• 极化表面积: 47.03 Å^2
• 可自由旋转的化学键: 4