sodium 4-(5-hydroxy-3-methyl-4-{2-[4-methyl-3-(phenylsulfamoyl)phenyl]diazen-1-yl}-1H-pyrazol-1-yl)benzene-1-sulfonate

• ChemBase编号: 158690
• 分子式: C23H20N5NaO6S2
• 平均质量: 549.55457
• 单一同位素质量: 549.07526967
• SMILES: Cc1ccc(cc1S(=O)(=O)Nc1ccccc1)/N=N/c1c(nn(c1O)c1ccc(cc1)S(=O)(=O)[O-])C.[Na+]
• Canonical SMILES: Cc1nn(c(c1/N=N/c1ccc(c(c1)S(=O)(=O)Nc1ccccc1)C)O)c1ccc(cc1)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C23H21N5O6S2.Na/c1-15-8-9-18(14-21(15)35(30,31)27-17-6-4-3-5-7-17)24-25-22-16(2)26-28(23(22)29)19-10-12-20(13-11-19)36(32,33)34;/h3-14,27,29H,1-2H3,(H,32,33,34);/q;+1/p-1
• InChIKey: VKLQVFKYJGXGKQ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 4-(5-hydroxy-3-methyl-4-{2-[4-methyl-3-(phenylsulfamoyl)phenyl]diazen-1-yl}-1H-pyrazol-1-yl)benzene-1-sulfonate
• IUPAC传统名: sodium 4-(5-hydroxy-3-methyl-4-{2-[4-methyl-3-(phenylsulfamoyl)phenyl]diazen-1-yl}pyrazol-1-yl)benzenesulfonate
• 别名: Acid Yellow 25

登记号

• CAS号: 6359-85-9
• EC号: 228-810-1
• MDL号: MFCD00003121
• PubChem SID: 24852030; 162252826
• PubChem CID: 23711914
• Color Index Number: 18835

理论计算性质

• Acid pKa: -2.461178
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): 1.7114632
• LogD (pH = 7.4): 0.6195311
• Log P: 2.233388
• 摩尔折射率: 135.9386 cm^3
• 极化性: 52.199123 Å^3
• 极化表面积: 166.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 紫外吸收波长: λmax 392 nm

安全信息

• 德国WGK号: 3

产品相关信息

• 主要成分: Dye content, 40%
• Empirical Formula (Hill Notation): C23H20N5NaO6S2

详细说明

Sigma Aldrich - 201960

包装
10 g in glass bottle