methyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

• ChemBase编号: 97033
• 分子式: C5H3F9O3S
• 平均质量: 314.1261488
• 单一同位素质量: 313.96591894
• SMILES: S(=O)(=O)(OC)C(C(C(F)(F)C(F)(F)F)(F)F)(F)F
• Canonical SMILES: COS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C5H3F9O3S/c1-17-18(15,16)5(13,14)3(8,9)2(6,7)4(10,11)12/h1H3
• InChIKey: DJQMSULGPPSGHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• IUPAC传统名: methyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• 别名: Methyl nonafluorobutanesulphonate; Methyl nonaflate

登记号

• CAS号: 6401-03-2
• MDL号: MFCD00210080
• PubChem SID: 162083660
• PubChem CID: 2782761

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0052178
• LogD (pH = 7.4): 3.0052178
• Log P: 3.0052178
• 摩尔折射率: 36.7892 cm^3
• 极化性: 15.06582 Å^3
• 极化表面积: 43.37 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

• 沸点: 155-156°C/760mm
• 闪点: 50°C

安全信息

• 保存注意事项: Toxic