3-(hydroxyamino)-1λ6-thiolane-1,1-dione hydrochloride

• ChemBase编号: 144045
• 分子式: C4H10ClNO3S
• 平均质量: 187.6451
• 单一同位素质量: 187.00699187
• SMILES: C1CS(=O)(=O)CC1NO.Cl
• Canonical SMILES: ONC1CCS(=O)(=O)C1.Cl
• InChI: InChI=1S/C4H9NO3S.ClH/c6-5-4-1-2-9(7,8)3-4;/h4-6H,1-3H2;1H
• InChIKey: BAILGTWIBGQRMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxyamino)-1λ^6-thiolane-1,1-dione hydrochloride
• IUPAC传统名: 3-(hydroxyamino)-1λ^6-thiolane-1,1-dione hydrochloride
• 别名: 3-(Hydroxyamino)tetrahydrothiophene 1,1-dioxide hydrochloride

登记号

• MDL号: MFCD13186038
• PubChem SID: 162238262
• PubChem CID: 47000585

理论计算性质

• Acid pKa: 15.6351795
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7395599
• LogD (pH = 7.4): -1.7367724
• Log P: -1.7367367
• 摩尔折射率: 42.7272 cm^3
• 极化性: 13.809558 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C4H10ClNO3S

详细说明

Sigma Aldrich - CBR00743

Other Notes
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