(2-amino-5-{2-[4-(sulfinooxy)phenyl]diazen-1-yl}phenyl)oxidanesulfinic acid

• ChemBase编号: 127389
• 分子式: C12H11N3O6S2
• 平均质量: 357.36224
• 单一同位素质量: 357.00892709
• SMILES: Nc1ccc(cc1OS(=O)O)/N=N/c1ccc(OS(=O)O)cc1
• Canonical SMILES: OS(=O)Oc1ccc(cc1)/N=N/c1ccc(c(c1)OS(=O)O)N
• InChI: InChI=1S/C12H11N3O6S2/c13-11-6-3-9(7-12(11)21-23(18)19)15-14-8-1-4-10(5-2-8)20-22(16)17/h1-7H,13H2,(H,16,17)(H,18,19)
• InChIKey: RODRRGLLKPAFKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-amino-5-{2-[4-(sulfinooxy)phenyl]diazen-1-yl}phenyl)oxidanesulfinic acid
• IUPAC传统名: (2-amino-5-{2-[4-(sulfinooxy)phenyl]diazen-1-yl}phenyl)oxidanesulfinic acid
• 别名: Fast Yellow; Acid Yellow; Food Yellow 2; C.I. 13015; Fast Yellow AB

登记号

• CAS号: 2706-28-7
• PubChem SID: 162221710
• PubChem CID: 71308197
• 维基百科标题: Fast_Yellow_AB

理论计算性质

• Acid pKa: -4.350907
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.872986
• LogD (pH = 7.4): -2.8773723
• Log P: -0.9458153
• 摩尔折射率: 86.137 cm^3
• 极化性: 32.371216 Å^3
• 极化表面积: 143.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true