2,2,2-trifluoroethyl N-[4-(dimethylsulfamoyl)phenyl]carbamate

• ChemBase编号: 264712
• 分子式: C11H13F3N2O4S
• 平均质量: 326.2921296
• 单一同位素质量: 326.05481257
• SMILES: S(=O)(=O)(c1ccc(NC(=O)OCC(F)(F)F)cc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)c1ccc(cc1)NC(=O)OCC(F)(F)F)C
• InChI: InChI=1S/C11H13F3N2O4S/c1-16(2)21(18,19)9-5-3-8(4-6-9)15-10(17)20-7-11(12,13)14/h3-6H,7H2,1-2H3,(H,15,17)
• InChIKey: SJTFNWHEEXZLQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-[4-(dimethylsulfamoyl)phenyl]carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-[4-(dimethylsulfamoyl)phenyl]carbamate
• 别名: 2,2,2-trifluoroethyl N-[4-(dimethylsulfamoyl)phenyl]carbamate

登记号

• MDL号: MFCD16547508
• PubChem SID: 164320622
• PubChem CID: 47002266

理论计算性质

• Acid pKa: 12.571088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8387264
• LogD (pH = 7.4): 1.8387237
• Log P: 1.8387264
• 摩尔折射率: 69.946 cm^3
• 极化性: 26.327427 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.974

产品相关信息

• 纯度: 95%