5-(methanesulfonylmethyl)-2-[2-(trifluoromethoxy)phenyl]pyridine

• ChemBase编号: 750906
• 分子式: C14H12F3NO3S
• 平均质量: 331.3101896
• 单一同位素质量: 331.04899891
• SMILES: S(=O)(=O)(Cc1cnc(c2c(OC(F)(F)F)cccc2)cc1)C
• Canonical SMILES: CS(=O)(=O)Cc1ccc(nc1)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C14H12F3NO3S/c1-22(19,20)9-10-6-7-12(18-8-10)11-4-2-3-5-13(11)21-14(15,16)17/h2-8H,9H2,1H3
• InChIKey: XNNXCRGRRKULCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.888851
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8197086
• LogD (pH = 7.4): 2.8221738
• Log P: 2.8222055
• 摩尔折射率: 70.7402 cm^3
• 极化性: 30.00984 Å^3
• 极化表面积: 56.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.15
• 极化表面积: 56.26 Å^2
• 可自由旋转的化学键: 5