2-chloropyridin-3-yl 4-(trifluoromethyl)benzene-1-sulfonate

• ChemBase编号: 95345
• 分子式: C12H7ClF3NO3S
• 平均质量: 337.7020896
• 单一同位素质量: 336.97872643
• SMILES: S(=O)(=O)(c1ccc(cc1)C(F)(F)F)Oc1cccnc1Cl
• Canonical SMILES: Clc1ncccc1OS(=O)(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H7ClF3NO3S/c13-11-10(2-1-7-17-11)20-21(18,19)9-5-3-8(4-6-9)12(14,15)16/h1-7H
• InChIKey: PYUGRIDNVVIKFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloropyridin-3-yl 4-(trifluoromethyl)benzene-1-sulfonate
• IUPAC传统名: 2-chloropyridin-3-yl 4-(trifluoromethyl)benzenesulfonate
• 别名: 2-chloro-3-pyridyl 4-(trifluoromethyl)benzene-1-sulphonate

登记号

• MDL号: MFCD00113244
• PubChem SID: 162081995
• PubChem CID: 2779611

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6744683
• LogD (pH = 7.4): 3.6744697
• Log P: 3.6744697
• 摩尔折射率: 70.6233 cm^3
• 极化性: 27.164911 Å^3
• 极化表面积: 56.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true