2-[(4-aminophenyl)sulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol hydrochloride

• ChemBase编号: 84174
• 分子式: C12H18ClNO5S
• 平均质量: 323.79302
• 单一同位素质量: 323.05942136
• SMILES: S(c1ccc(cc1)N)C1C(C(O)C(C(O1)CO)O)O.Cl
• Canonical SMILES: OCC1OC(Sc2ccc(cc2)N)C(C(C1O)O)O.Cl
• InChI: InChI=1S/C12H17NO5S.ClH/c13-6-1-3-7(4-2-6)19-12-11(17)10(16)9(15)8(5-14)18-12;/h1-4,8-12,14-17H,5,13H2;1H
• InChIKey: HKAFWLFFBCRHQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-aminophenyl)sulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol hydrochloride
• IUPAC传统名: 2-[(4-aminophenyl)sulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol hydrochloride
• 别名: 4-Aminophenyl beta-D-thiomannopyranoside hydrochloride

登记号

• MDL号: MFCD00190751
• PubChem SID: 162071290
• PubChem CID: 44118859

理论计算性质

• Acid pKa: 12.4691
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -1.0460526
• LogD (pH = 7.4): -1.0296806
• Log P: -1.029464
• 摩尔折射率: 71.4204 cm^3
• 极化性: 28.095398 Å^3
• 极化表面积: 116.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 200-220°C