methyl 2-(pentafluorophenoxysulfonyl)benzoate

• ChemBase编号: 40338
• 分子式: C14H7F5O5S
• 平均质量: 382.259396
• 单一同位素质量: 381.99343542
• SMILES: S(=O)(=O)(Oc1c(c(c(c(c1F)F)F)F)F)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1S(=O)(=O)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C14H7F5O5S/c1-23-14(20)6-4-2-3-5-7(6)25(21,22)24-13-11(18)9(16)8(15)10(17)12(13)19/h2-5H,1H3
• InChIKey: DJNFRUSKGQGIHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(pentafluorophenoxysulfonyl)benzoate
• IUPAC传统名: methyl 2-(pentafluorophenoxysulfonyl)benzoate
• 别名: Methyl 2-[(2,3,4,5,6-pentafluorophenoxy)sulfonyl]-benzenecarboxylate; methyl 2-[(2,3,4,5,6-pentafluorophenoxy)sulfonyl]benzenecarboxylate; Methyl 2-[(2,3,4,5,6-pentafluorophenoxy)sulphonyl]benzenecarboxylate

登记号

• MDL号: MFCD05975143
• PubChem SID: 162045101
• PubChem CID: 2782925

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9070582
• LogD (pH = 7.4): 3.9070582
• Log P: 3.9070582
• 摩尔折射率: 74.0477 cm^3
• 极化性: 28.327091 Å^3
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 59 - 61 °C; 59-61°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%