(4S,5S)-4,5-bis(chloromethyl)-1,3,2λ6-dioxathiolane-2,2-dione

• ChemBase编号: 167051
• 分子式: C4H6Cl2O4S
• 平均质量: 221.05904
• 单一同位素质量: 219.93638503
• SMILES: S1(=O)(=O)O[C@@H]([C@H](O1)CCl)CCl
• Canonical SMILES: ClC[C@H]1OS(=O)(=O)O[C@@H]1CCl
• InChI: InChI=1S/C4H6Cl2O4S/c5-1-3-4(2-6)10-11(7,8)9-3/h3-4H,1-2H2/t3-,4-/m1/s1
• InChIKey: RIWLWZZVVQCXJG-QWWZWVQMSA-N

名称和登记号

名称

• IUPAC标准名: (4S,5S)-4,5-bis(chloromethyl)-1,3,2λ^6-dioxathiolane-2,2-dione
• IUPAC传统名: (4S,5S)-4,5-bis(chloromethyl)-1,3,2λ^6-dioxathiolane-2,2-dione
• 别名: (4S,5S)-4,5-Bis(chloromethyl)-1,3,2-dioxathiolane 2,2-dioxide; (4S-trans)-4,5-Bis(chloromethyl)-1,3,2-dioxathiolane 2,2-dioxide; (2S,3S)-1,4-Dichlorobutane-diol Sulfate

登记号

• CAS号: 190850-76-1
• PubChem SID: 162261184
• PubChem CID: 11127834

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1913583
• LogD (pH = 7.4): 1.1913583
• Log P: 1.1913583
• 摩尔折射率: 38.7934 cm^3
• 极化性: 17.026001 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Off-White Solid