N-methyl-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-sulfonamide

• ChemBase编号: 43565
• 分子式: C13H11F3N2O3S
• 平均质量: 332.2982496
• 单一同位素质量: 332.04424788
• SMILES: c1(cnc(cc1)Oc1ccc(cc1)S(=O)(=O)NC)C(F)(F)F
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)Oc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C13H11F3N2O3S/c1-17-22(19,20)11-5-3-10(4-6-11)21-12-7-2-9(8-18-12)13(14,15)16/h2-8,17H,1H3
• InChIKey: KNTFERUGZAZTRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-sulfonamide
• IUPAC传统名: N-methyl-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzenesulfonamide
• 别名: N-Methyl-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzenesulphonamide; N-methyl-4-{[5-(trifluoromethyl)-2-pyridinyl]oxy}benzenesulfonamide; N-Methyl-4-{[5-(trifluoromethyl)-2-pyridinyl]-oxy}benzenesulfonamide

登记号

• MDL号: MFCD09817448
• PubChem SID: 162048328
• PubChem CID: 24213848

理论计算性质

• Acid pKa: 10.310998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5578594
• LogD (pH = 7.4): 2.5574014
• Log P: 2.5578735
• 摩尔折射率: 73.4837 cm^3
• 极化性: 28.139603 Å^3
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 80 - 82 °C; 80-82°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%