2-(4-bromophenoxy)-6-(iodomethyl)oxane-3,4,5-triol

• ChemBase编号: 184868
• 分子式: C12H14BrIO5
• 平均质量: 445.04503
• 单一同位素质量: 443.90693355
• SMILES: C1(C(C(C(C(O1)CI)O)O)O)Oc1ccc(Br)cc1
• Canonical SMILES: ICC1OC(Oc2ccc(cc2)Br)C(C(C1O)O)O
• InChI: InChI=1S/C12H14BrIO5/c13-6-1-3-7(4-2-6)18-12-11(17)10(16)9(15)8(5-14)19-12/h1-4,8-12,15-17H,5H2
• InChIKey: KMKUGSBGWATLAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-bromophenoxy)-6-(iodomethyl)oxane-3,4,5-triol
• IUPAC传统名: 2-(4-bromophenoxy)-6-(iodomethyl)oxane-3,4,5-triol

登记号

• PubChem SID: 164240778
• PubChem CID: 3827650

理论计算性质

• Acid pKa: 12.208943
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9848223
• LogD (pH = 7.4): 1.9848157
• Log P: 1.9848224
• 摩尔折射率: 79.2433 cm^3
• 极化性: 32.196625 Å^3
• 极化表面积: 79.15 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

• 分类: Derivatives & analogs of Natural Compounds