2-(ethanesulfonyl)ethan-1-amine hydrochloride

• ChemBase编号: 143868
• 分子式: C4H12ClNO2S
• 平均质量: 173.66158
• 单一同位素质量: 173.02772731
• SMILES: CCS(=O)(=O)CCN.Cl
• Canonical SMILES: NCCS(=O)(=O)CC.Cl
• InChI: InChI=1S/C4H11NO2S.ClH/c1-2-8(6,7)4-3-5;/h2-5H2,1H3;1H
• InChIKey: JJVIKHZHHSAENR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethanesulfonyl)ethan-1-amine hydrochloride
• IUPAC传统名: 2-(ethanesulfonyl)ethanamine hydrochloride
• 别名: 2-(Ethylsulfonyl)ethanamine hydrochloride

登记号

• MDL号: MFCD09998222
• PubChem SID: 162238085
• PubChem CID: 23061927

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.0324187
• LogD (pH = 7.4): -2.3779626
• Log P: -1.4367691
• 摩尔折射率: 32.6518 cm^3
• 极化性: 13.832649 Å^3
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C4H12ClNO2S

详细说明

Sigma Aldrich - CBR00923

Other Notes
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