1-(4-methanesulfonylphenyl)-2-methyl-1-oxopropan-2-yl 2-(cyclopropylmethoxy)acetate

• ChemBase编号: 165255
• 分子式: C17H22O6S
• 平均质量: 354.41798
• 单一同位素质量: 354.11370942
• SMILES: c1c(ccc(c1)C(=O)C(OC(=O)COCC1CC1)(C)C)S(=O)(=O)C
• Canonical SMILES: O=C(C(OC(=O)COCC1CC1)(C)C)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C17H22O6S/c1-17(2,23-15(18)11-22-10-12-4-5-12)16(19)13-6-8-14(9-7-13)24(3,20)21/h6-9,12H,4-5,10-11H2,1-3H3
• InChIKey: CJEDNIAVNFONLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methanesulfonylphenyl)-2-methyl-1-oxopropan-2-yl 2-(cyclopropylmethoxy)acetate
• IUPAC传统名: 1-(4-methanesulfonylphenyl)-2-methyl-1-oxopropan-2-yl 2-(cyclopropylmethoxy)acetate
• 别名: 2-(Cyclopropylmethoxy)-acetic Acid 1,1-Dimethyl-2-[4-(methylsulfonyl)phenyl]-2-oxoethyl Ester

登记号

• CAS号: 246869-15-8
• PubChem SID: 162259388
• PubChem CID: 11245170

理论计算性质

• Acid pKa: 19.66785
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6030651
• LogD (pH = 7.4): 1.6030651
• Log P: 1.6030651
• 摩尔折射率: 88.9207 cm^3
• 极化性: 35.569534 Å^3
• 极化表面积: 86.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Chloroform; Dichloromethane
• 外观: White Solid