ACID YELLOW 76 (C.I. 18850)

The IUPAC name of Acid Yellow 76 is sodium 4-[(4Z)-3-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]hydrazinylidene]-5-oxopyrazol-1-yl]benzenesulfonate. With the CAS registry number 6359-88-2, it is also named as Benzenesulfonic acid, 4-(4,5-dihydro-3-methyl-4-((4-(((4-methylphenyl)sulfonyl)oxy)phenyl)azo)-5-oxo-1H-pyrazol-1-yl)-, sodium salt. The product is yellow powder, which is soluble in water. In addition, its molecular formula is C₂₃H₁₉N₄NaO₇S₂ and molecular weight is 550.5393.

The other characteristics of this product can be summarized as: (1)EINECS: 228-812-2; (2)H-Bond Donor: 1; (3)H-Bond Acceptor: 10; (4)Rotatable Bond Count: 7; (5)Tautomer Count: 4; (6)Exact Mass: 550.059285; (7)MonoIsotopic Mass: 550.059285; (8)Topological Polar Surface Area: 174; (9)Heavy Atom Count: 37; (10)Complexity: 1080.

Preparation and Uses of Acid Yellow 76: please diazotize the p-Aminophenol. And then please couple the resultant with 1-(Sulfo-phenyl)-3-methyl-5-pyrazolone. You will get this chemical after condensation of the resultant and p-Toluenesulfonyl chloride. Besides, this chemical is mainly used to dye wool, nylon and their blended fabric. It also can be used for dyeing of leather.

People can use the following data to convert to the molecule structure.
(1)SMILES: [Na+].O=S(=O)(Oc1ccc(cc1)N/N=C3/C(=N\N(c2ccc(cc2)S([O-])(=O)=O)C3=O)C)c4ccc(cc4)C
(2)InChI: InChI=1/C23H20N4O7S2.Na/c1-15-3-11-21(12-4-15)36(32,33)34-19-9-5-17(6-10-19)24-25-22-16(2)26-27(23(22)28)18-7-13-20(14-8-18)35(29,30)31;/h3-14,24H,1-2H3,(H,29,30,31);/q;+1/p-1/b25-22-
(3)InChIKey: YFDYILGXXAHNGB-UJKXEMBGBX
(4)Std. InChI: InChI=1S/C23H20N4O7S2.Na/c1-15-3-11-21(12-4-15)36(32,33)34-19-9-5-17(6-10-19)24-25-22-16(2)26-27(23(22)28)18-7-13-20(14-8-18)35(29,30)31;/h3-14,24H,1-2H3,(H,29,30,31);/q;+1/p-1/b25-22-
(5)Std. InChIKey: YFDYILGXXAHNGB-SIZUISDESA-M