6-(4-methylbenzenesulfonyl)-2-oxa-6-azaspiro[3.3]heptane

• ChemBase编号: 65344
• 分子式: C12H15NO3S
• 平均质量: 253.3174
• 单一同位素质量: 253.07726435
• SMILES: C1C2(CO1)CN(C2)S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CC2(C1)COC2
• InChI: InChI=1S/C12H15NO3S/c1-10-2-4-11(5-3-10)17(14,15)13-6-12(7-13)8-16-9-12/h2-5H,6-9H2,1H3
• InChIKey: DVSLPPSXVDZQHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methylbenzenesulfonyl)-2-oxa-6-azaspiro[3.3]heptane
• IUPAC传统名: 6-(4-methylbenzenesulfonyl)-2-oxa-6-azaspiro[3.3]heptane
• 别名: 6-(p-Toluenesulfonyl)-2-oxa-6-azaspiro[3.3]heptane; 6-[(4-Methylphenyl)sulfonyl]-2-oxa-6-azaspiro[3.3]heptane

登记号

• CAS号: 13573-28-9
• MDL号: MFCD13180735
• PubChem SID: 162031083
• PubChem CID: 23319891

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0003213
• LogD (pH = 7.4): 1.0003213
• Log P: 1.0003213
• 摩尔折射率: 64.7455 cm^3
• 极化性: 25.835518 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 94%
• Empirical Formula (Hill Notation): C12H15NO3S

详细说明

Sigma Aldrich - L500488

Other Notes
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