pentafluorophenyl 5-bromo-4-methyl-1,3-thiazole-2-sulfonate

• ChemBase编号: 236566
• 分子式: C10H3BrF5NO3S2
• 平均质量: 424.161736
• 单一同位素质量: 422.86578806
• SMILES: S(=O)(=O)(c1sc(c(n1)C)Br)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: Fc1c(OS(=O)(=O)c2nc(c(s2)Br)C)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C10H3BrF5NO3S2/c1-2-9(11)21-10(17-2)22(18,19)20-8-6(15)4(13)3(12)5(14)7(8)16/h1H3
• InChIKey: YKPCWBNDEFDKDJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD22391915
• PubChem SID: 164292476
• PubChem CID: 71755736

理论计算性质

• LogD (pH = 7.4): 4.3127427
• Log P: 4.3127427
• 摩尔折射率: 68.0783 cm^3
• 极化性: 26.989204 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3127427

分子性质

理化性质

• 疏水性(logP): 3.539

产品相关信息

• 纯度: 95%