(3R,4S)-3,4-dihydroxy-1λ6-thiolane-1,1-dione

• ChemBase编号: 121439
• 分子式: C4H8O4S
• 平均质量: 152.16892
• 单一同位素质量: 152.01432974
• SMILES: S1(=O)(=O)C[C@@H]([C@@H](C1)O)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@@H]1O
• InChI: InChI=1S/C4H8O4S/c5-3-1-9(7,8)2-4(3)6/h3-6H,1-2H2/t3-,4+
• InChIKey: LDVDYVUZEKIBDP-ZXZARUISSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-3,4-dihydroxy-1λ^6-thiolane-1,1-dione
• IUPAC传统名: (3R,4S)-3,4-dihydroxy-1λ^6-thiolane-1,1-dione
• 别名: (3R,4S)-3,4-dihydroxytetrahydrothiophene 1,1-dioxide

登记号

• PubChem SID: 162215792
• PubChem CID: 1270002

理论计算性质

• Acid pKa: 13.035904
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4287882
• LogD (pH = 7.4): -2.4287891
• Log P: -2.4287882
• 摩尔折射率: 29.4958 cm^3
• 极化性: 12.99272 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true