[(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonyl chloride

• ChemBase编号: 796605
• 分子式: C10H15ClO3S
• 平均质量: 250.7423
• 单一同位素质量: 250.04304302
• SMILES: C(S(=O)(=O)Cl)[C@@]12C([C@@H](CC1=O)CC2)(C)C
• Canonical SMILES: O=C1C[C@@H]2C([C@]1(CC2)CS(=O)(=O)Cl)(C)C
• InChI: InChI=1S/C10H15ClO3S/c1-9(2)7-3-4-10(9,8(12)5-7)6-15(11,13)14/h7H,3-6H2,1-2H3/t7-,10-/m1/s1
• InChIKey: BGABKEVTHIJBIW-GMSGAONNSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonyl chloride
• IUPAC传统名: [(1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonyl chloride
• 别名: ((1S,4R)-7,7-DiMethyl-2-oxobicyclo[2.2.1]heptan-1-yl)Methanesulfonyl chloride

登记号

• CAS号: 21286-54-4

理论计算性质

• Acid pKa: 19.964539
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7480035
• LogD (pH = 7.4): 1.7480035
• Log P: 1.7480035
• 摩尔折射率: 58.2324 cm^3
• 极化性: 23.925394 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

产品相关信息

• 纯度: 97%