5-difluoromethanesulfonyl-1-ethyl-2-methyl-1H-1,3-benzodiazole

• ChemBase编号: 282688
• 分子式: C11H12F2N2O2S
• 平均质量: 274.2869864
• 单一同位素质量: 274.05875507
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)CC)C)C(F)F
• Canonical SMILES: CCn1c(C)nc2c1ccc(c2)S(=O)(=O)C(F)F
• InChI: InChI=1S/C11H12F2N2O2S/c1-3-15-7(2)14-9-6-8(4-5-10(9)15)18(16,17)11(12)13/h4-6,11H,3H2,1-2H3
• InChIKey: KIEBAVVBHJODDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-difluoromethanesulfonyl-1-ethyl-2-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 5-difluoromethanesulfonyl-1-ethyl-2-methyl-1,3-benzodiazole
• 别名: 5-(difluoromethane)sulfonyl-1-ethyl-2-methyl-1H-1,3-benzodiazole

登记号

• MDL号: MFCD00693019
• PubChem SID: 180668219
• PubChem CID: 2302831

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3703353
• LogD (pH = 7.4): 2.401509
• Log P: 2.4019225
• 摩尔折射率: 62.8393 cm^3
• 极化性: 25.490704 Å^3
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 161 - 163°C
• 疏水性(logP): 2.111

产品相关信息

• 纯度: 95%