pentafluorophenyl 5-bromothiophene-2-sulfonate

• ChemBase编号: 41509
• 分子式: C10H2BrF5O3S2
• 平均质量: 409.147096
• 单一同位素质量: 407.85488902
• SMILES: S(=O)(=O)(c1sc(cc1)Br)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: Brc1ccc(s1)S(=O)(=O)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C10H2BrF5O3S2/c11-3-1-2-4(20-3)21(17,18)19-10-8(15)6(13)5(12)7(14)9(10)16/h1-2H
• InChIKey: ARONUGGUBQPRMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentafluorophenyl 5-bromothiophene-2-sulfonate
• IUPAC传统名: pentafluorophenyl 5-bromothiophene-2-sulfonate
• 别名: 2,3,4,5,6-Pentafluorophenyl-5-bromo-2-thiophenesulphonate; 2,3,4,5,6-Pentafluorophenyl 5-bromo-2-thiophenesulfonate

登记号

• MDL号: MFCD06659553
• PubChem SID: 162046272
• PubChem CID: 2783226

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.784768
• LogD (pH = 7.4): 4.784768
• Log P: 4.784768
• 摩尔折射率: 65.0708 cm^3
• 极化性: 26.005905 Å^3
• 极化表面积: 43.37 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: 38 - 40 °C; 38-40°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: > 95%; >95%