pentafluorophenyl 4-methyl-1,3-thiazole-2-sulfonate

• ChemBase编号: 236640
• 分子式: C10H4F5NO3S2
• 平均质量: 345.265676
• 单一同位素质量: 344.95527609
• SMILES: S(=O)(=O)(c1nc(cs1)C)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: Cc1csc(n1)S(=O)(=O)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C10H4F5NO3S2/c1-3-2-20-10(16-3)21(17,18)19-9-7(14)5(12)4(11)6(13)8(9)15/h2H,1H3
• InChIKey: AEVLNSYJKMQNMI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD22391917
• PubChem SID: 164292550
• PubChem CID: 71755751

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3779943
• LogD (pH = 7.4): 3.3779943
• Log P: 3.3779943
• 摩尔折射率: 61.2956 cm^3
• 极化性: 23.719685 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

• 疏水性(logP): 2.658

产品相关信息

• 纯度: 95%