pentafluorophenyl (3-chlorophenyl)methanesulfonate

• ChemBase编号: 40161
• 分子式: C13H6ClF5O3S
• 平均质量: 372.694956
• 单一同位素质量: 371.96463383
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)OS(=O)(=O)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CS(=O)(=O)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C13H6ClF5O3S/c14-7-3-1-2-6(4-7)5-23(20,21)22-13-11(18)9(16)8(15)10(17)12(13)19/h1-4H,5H2
• InChIKey: HBIDYDWSCOTXFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentafluorophenyl (3-chlorophenyl)methanesulfonate
• IUPAC传统名: pentafluorophenyl (3-chlorophenyl)methanesulfonate
• 别名: 2,3,4,5,6-Pentafluorophenyl (3-chlorophenyl)-methanesulfonate; 2,3,4,5,6-pentafluorophenyl (3-chlorophenyl)methanesulfonate; 2,3,4,5,6-Pentafluorophenyl (3-chlorophenyl)methanesulphonate

登记号

• MDL号: MFCD05975140
• PubChem SID: 162044924
• PubChem CID: 2782921

理论计算性质

• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2697625
• LogD (pH = 7.4): 4.2697625
• Log P: 4.2697625
• 摩尔折射率: 71.4146 cm^3
• 极化性: 27.591024 Å^3

分子性质

理化性质

• 熔点: 96 - 98 °C; 96-98°C

安全信息

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

产品相关信息

• 纯度: >95%