2,2,2-trifluoroethyl N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]carbamate

• ChemBase编号: 264715
• 分子式: C12H15F3N2O5S
• 平均质量: 356.3181096
• 单一同位素质量: 356.06537725
• SMILES: S(=O)(=O)(c1cc(NC(=O)OCC(F)(F)F)c(cc1)OC)N(C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)OCC(F)(F)F)S(=O)(=O)N(C)C
• InChI: InChI=1S/C12H15F3N2O5S/c1-17(2)23(19,20)8-4-5-10(21-3)9(6-8)16-11(18)22-7-12(13,14)15/h4-6H,7H2,1-3H3,(H,16,18)
• InChIKey: FRFQTASFAWKKMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]carbamate
• 别名: 2,2,2-trifluoroethyl N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]carbamate

登记号

• MDL号: MFCD15209537
• PubChem SID: 164320625
• PubChem CID: 47002267

理论计算性质

• Acid pKa: 12.047686
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6810551
• LogD (pH = 7.4): 1.6810459
• Log P: 1.6810552
• 摩尔折射率: 76.4092 cm^3
• 极化性: 28.89302 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.013

产品相关信息

• 纯度: 95%