3-[1-(4-methylbenzenesulfonyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]propyl 4-methylbenzene-1-sulfonate

• ChemBase编号: 254193
• 分子式: C21H21F3N2O5S2
• 平均质量: 502.5270496
• 单一同位素质量: 502.08439844
• SMILES: n1(S(=O)(=O)c2ccc(cc2)C)nc(c(c1)CCCOS(=O)(=O)c1ccc(cc1)C)C(F)(F)F
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OCCCc1cn(nc1C(F)(F)F)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C21H21F3N2O5S2/c1-15-5-9-18(10-6-15)32(27,28)26-14-17(20(25-26)21(22,23)24)4-3-13-31-33(29,30)19-11-7-16(2)8-12-19/h5-12,14H,3-4,13H2,1-2H3
• InChIKey: SXLNCZFWYXAGKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-methylbenzenesulfonyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]propyl 4-methylbenzene-1-sulfonate
• IUPAC传统名: 3-[1-(4-methylbenzenesulfonyl)-3-(trifluoromethyl)pyrazol-4-yl]propyl 4-methylbenzenesulfonate
• 别名: Toluene-4-sulfonic acid 3-[1-(toluene-4-sulfonyl)-3-trifluoromethyl-1H-pyrazol-4-yl]-propyl ester

登记号

• MDL号: MFCD09802100
• PubChem SID: 164310103
• PubChem CID: 25323921

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.513916
• LogD (pH = 7.4): 5.513916
• Log P: 5.513916
• 摩尔折射率: 117.5232 cm^3
• 极化性: 45.547104 Å^3
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 4.778

产品相关信息

• 纯度: 95%