{7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl}methanesulfonyl fluoride

• ChemBase编号: 261222
• 分子式: C10H15FO3S
• 平均质量: 234.2877032
• 单一同位素质量: 234.07259356
• SMILES: C12(C(C(CC1=O)CC2)(C)C)CS(=O)(=O)F
• Canonical SMILES: O=C1CC2C(C1(CC2)CS(=O)(=O)F)(C)C
• InChI: InChI=1S/C10H15FO3S/c1-9(2)7-3-4-10(9,8(12)5-7)6-15(11,13)14/h7H,3-6H2,1-2H3
• InChIKey: WIVCVRYYFCZLCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl}methanesulfonyl fluoride
• IUPAC传统名: {7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl}methanesulfonyl fluoride
• 别名: {7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl}methanesulfonyl fluoride

登记号

• MDL号: MFCD12913926
• PubChem SID: 164317132
• PubChem CID: 3106367

理论计算性质

• Acid pKa: 19.94727
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4604142
• LogD (pH = 7.4): 1.4604142
• Log P: 1.4604142
• 摩尔折射率: 53.5974 cm^3
• 极化性: 21.791382 Å^3
• 极化表面积: 51.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 79 - 81°C
• 疏水性(logP): 1.622

产品相关信息

• 纯度: 95%