Benzenesulfonic acid,2,5-dichloro-4-[4-[2-(4-dodecylphenyl)diazenyl]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-,sodium salt (1:1) (52584-47-1)

The Acid Yellow 72, with its cas register number 52584-47-1, has the systematic name of sodium 2,5-dichloro-4-{4-[(E)-(4-dodecylphenyl)diazenyl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl}benzenesulfonate. This chemical will turn to dark red when meets with copper ion and became darken when meets with chromium ions.

The characteristics of this chemical are as below: (1)ACD/LogP: 8.15; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 4.65; (4)ACD/LogD (pH 7.4): 4.65; (5)ACD/BCF (pH 5.5): 288.96; (6)ACD/BCF (pH 7.4): 288.83; (7)ACD/KOC (pH 5.5): 203.42; (8)ACD/KOC (pH 7.4): 203.33; (9)#H bond acceptors: 8; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 120.14; (13)Tautomer Count: 10; (14)Exact Mass: 616.165376; (15)MonoIsotopic Mass: 616.165376; (16)Topological Polar Surface Area: 123; (17)Heavy Atom Count: 40; (18)Complexity: 941.

The production way is as below: Diazotize the Dodecylaniline, and then couple with 1-(2',-5'-dichlorine-4'-sulfonateylphenyl)-3-methyl-5-pyrazolone to get this chemical.

As to its usage, it is widely used in many ways. It could be used in the printing of wool, silk and nylon, and also in dyeing in tussah silk. Then it could be applied in coating of paper.

The following datas could be converted into the molecular structure:
(1)SMILES: [Na+].[O-]S(=O)(=O)c3cc(Cl)c(N2/N=C(\C(/N=N/c1ccc(cc1)CCCCCCCCCCCC)C2=O)C)  cc3ClCopyCopied
(2)InChI: InChI=1/C28H36Cl2N4O4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-21-14-16-22(17-15-21)31-32-27-20(2)33-34(28(27)35)25-18-24(30)26(19-23(25)29)39(36,37)38;/h14-19,27H,3-13H2,1-2H3,(H,36,37,38);/q;+1/p-1/b32-31+; CopyCopied
(3)InChIKey: KLJZTSSCSBOTLK-NADFWRRNBZ