({[2-(4-hydroxyphenyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino}oxy)sulfonic acid

• ChemBase编号: 129478
• 分子式: C14H19NO10S2
• 平均质量: 425.43136
• 单一同位素质量: 425.04503781
• SMILES: O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](S/C(=N/OS(=O)(=O)O)/Cc2ccc(O)cc2)[C@@H]1O
• Canonical SMILES: OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)O)/Cc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/t9-,11-,12+,13-,14+/m1/s1
• InChIKey: WWBNBPSEKLOHJU-LPUQOGTASA-N

名称和登记号

名称

• IUPAC标准名: ({[2-(4-hydroxyphenyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino}oxy)sulfonic acid
• IUPAC传统名: {[2-(4-hydroxyphenyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino}oxysulfonic acid
• 别名: Glucosinalbin; 4-Hydroxybenzyl glucosinolate; Glucosinalbate; Sinalbin

登记号

• CAS号: 19253-84-0
• PubChem SID: 162223771
• PubChem CID: 656568; 9601115
• 维基百科标题: Sinalbin

理论计算性质

• Acid pKa: -3.657639
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): -3.204252
• LogD (pH = 7.4): -3.207641
• Log P: -2.5786884
• 摩尔折射率: 92.1279 cm^3
• 极化性: 37.639797 Å^3
• 极化表面积: 186.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false