5-chloro-2-hydroxy-3-[2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)diazen-1-yl]benzene-1-sulfonic acid

• ChemBase编号: 128450
• 分子式: C16H13ClN4O5S
• 平均质量: 408.81622
• 单一同位素质量: 408.02951822
• SMILES: O=C1N(c2ccccc2)N=C(C)C1/N=N/c1cc(Cl)cc(S(=O)(=O)O)c1O
• Canonical SMILES: Clc1cc(/N=N/C2C(=NN(C2=O)c2ccccc2)C)c(c(c1)S(=O)(=O)O)O
• InChI: InChI=1S/C16H13ClN4O5S/c1-9-14(16(23)21(20-9)11-5-3-2-4-6-11)19-18-12-7-10(17)8-13(15(12)22)27(24,25)26/h2-8,14,22H,1H3,(H,24,25,26)
• InChIKey: LSFNRVBPDLEXDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-hydroxy-3-[2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)diazen-1-yl]benzene-1-sulfonic acid
• IUPAC传统名: 5-chloro-2-hydroxy-3-[2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazen-1-yl]benzenesulfonic acid
• 别名: C.I. 18735; Superchrome Red G; Magracrom Red 5G; Chrome Red 3G; Durochrome Red 5G; Eriochrome Red 4G; Metachrome Red 5G; Monochrome Red 5G; Solochrome Fast Red; Eriochromal Red 4G; Mordant red 19

登记号

• CAS号: 25746-81-0
• PubChem SID: 162222757
• PubChem CID: 5477494; 6179841
• 维基百科标题: Mordant_red_19

理论计算性质

• Acid pKa: -2.9930234
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.3723562
• LogD (pH = 7.4): 1.3690311
• Log P: 1.5665098
• 摩尔折射率: 98.5628 cm^3
• 极化性: 37.40656 Å^3
• 极化表面积: 131.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true