{3-[(methanesulfonyloxy)methyl]-1-(4-methylbenzenesulfonyl)azetidin-3-yl}methyl methanesulfonate

• ChemBase编号: 117117
• 分子式: C14H21NO8S3
• 平均质量: 427.51344
• 单一同位素质量: 427.04292964
• SMILES: S(=O)(=O)(N1CC(C1)(COS(=O)(=O)C)COS(=O)(=O)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CC(C1)(COS(=O)(=O)C)COS(=O)(=O)C
• InChI: InChI=1S/C14H21NO8S3/c1-12-4-6-13(7-5-12)26(20,21)15-8-14(9-15,10-22-24(2,16)17)11-23-25(3,18)19/h4-7H,8-11H2,1-3H3
• InChIKey: PFFAPAGAHIQDGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(methanesulfonyloxy)methyl]-1-(4-methylbenzenesulfonyl)azetidin-3-yl}methyl methanesulfonate
• IUPAC传统名: {3-[(methanesulfonyloxy)methyl]-1-(4-methylbenzenesulfonyl)azetidin-3-yl}methyl methanesulfonate
• 别名: {1-[(4-methylphenyl)sulfonyl]azetidine-3,3-diyl}di(methylene) dimethanesulfonate

登记号

• MDL号: MFCD21092022
• PubChem SID: 162101956
• PubChem CID: 56724854

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.28905383
• LogD (pH = 7.4): -0.28905383
• Log P: -0.28905383
• 摩尔折射率: 93.7606 cm^3
• 极化性: 39.52235 Å^3
• 极化表面积: 124.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: -0.625

产品相关信息

• 纯度: 95%