pentafluorophenyl 4,5-dimethyl-1,3-thiazole-2-sulfonate

• ChemBase编号: 283132
• 分子式: C11H6F5NO3S2
• 平均质量: 359.292256
• 单一同位素质量: 358.97092616
• SMILES: S(=O)(=O)(c1nc(c(s1)C)C)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: Fc1c(F)c(OS(=O)(=O)c2sc(c(n2)C)C)c(c(c1F)F)F
• InChI: InChI=1S/C11H6F5NO3S2/c1-3-4(2)21-11(17-3)22(18,19)20-10-8(15)6(13)5(12)7(14)9(10)16/h1-2H3
• InChIKey: ATNXJJCJQJQEKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentafluorophenyl 4,5-dimethyl-1,3-thiazole-2-sulfonate
• IUPAC传统名: pentafluorophenyl 4,5-dimethyl-1,3-thiazole-2-sulfonate
• 别名: 2,3,4,5,6-pentafluorophenyl 4,5-dimethyl-1,3-thiazole-2-sulfonate

登记号

• MDL号: MFCD20441747
• PubChem SID: 180668663
• PubChem CID: 54595627

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.023855
• LogD (pH = 7.4): 4.023855
• Log P: 4.023855
• 摩尔折射率: 66.3519 cm^3
• 极化性: 25.409218 Å^3
• 极化表面积: 56.26 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: 98 - 100°C
• 疏水性(logP): 3.107

产品相关信息

• 纯度: 95%