pentafluorophenyl 2-(morpholine-4-sulfonyl)benzoate

• ChemBase编号: 97382
• 分子式: C17H12F5NO5S
• 平均质量: 437.337896
• 单一同位素质量: 437.03563459
• SMILES: Fc1c(c(c(c(c1F)F)OC(=O)c1c(cccc1)S(=O)(=O)N1CCOCC1)F)F
• Canonical SMILES: O=C(c1ccccc1S(=O)(=O)N1CCOCC1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C17H12F5NO5S/c18-11-12(19)14(21)16(15(22)13(11)20)28-17(24)9-3-1-2-4-10(9)29(25,26)23-5-7-27-8-6-23/h1-4H,5-8H2
• InChIKey: FDXYCKHOIXBDOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentafluorophenyl 2-(morpholine-4-sulfonyl)benzoate
• IUPAC传统名: pentafluorophenyl 2-(morpholine-4-sulfonyl)benzoate
• 别名: pentafluorophenyl 2-(morpholinosulfonyl)benzoate; Pentafluorophenyl 2-(morpholin-4-ylsulphonyl)benzoate 97%

登记号

• CAS号: 950603-27-7
• MDL号: MFCD09879986
• PubChem SID: 162083992
• PubChem CID: 24229773

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1830733
• LogD (pH = 7.4): 3.1830733
• Log P: 3.1830733
• 摩尔折射率: 89.9687 cm^3
• 极化性: 34.17547 Å^3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 143.5-145.5°C

安全信息

• 保存注意事项: Harmful

产品相关信息

• 纯度: 97%