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| CAS No.: | 82508-83-6 |
|---|---|
| Name: | disodium 1-[[4-[[(4-methylphenyl)sulphonyl]oxy]phenyl]azo]-4-[[4-[(4-nitro-2-sulphonatophenyl)amino]phenyl]azo]naphthalenesulphonate |
| Molecular Structure: | |
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| Formula: | C35H24N6Na2O11S3 |
| Molecular Weight: | 848.7891 |
| Synonyms: | disodium 4-[4-[(4-nitro-2-sulfonato-phenyl)amino]phenyl]azo-1-[4-(p-tolylsulfonyloxy)phenyl]azo-2H-naphthalene-1-sulfonate;disodium 1-[[4-[[(4-methylphenyl)sulphonyl]oxy]phenyl]azo]-4-[[4-[(4-nitro-2-sulphonatophenyl)amino]phenyl]azo]naphthalenesulphonate; |
| EINECS: | 279-984-0 |
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Specification
The Naphthalenesulfonicacid,1-[[4-[[(4-methylphenyl)sulfonyl]oxy]phenyl]azo]-4-[[4-[(4-nitro-2-sulfophenyl)amino]phenyl]azo]-,disodium salt (9CI), with the CAS registry number 82508-83-6, has the systematic name of disodium 4-[4-[(4-nitro-2-sulfonato-phenyl)amino]phenyl]azo-1-[4-(p-tolylsulfonyloxy)phenyl]azo-2H-naphthalene-1-sulfonate. And the molecular formula of the chemical is C35H24N6Na2O11S3.
The characteristics of Naphthalenesulfonicacid,1-[[4-[[(4-methylphenyl)sulfonyl]oxy]phenyl]azo]-4-[[4-[(4-nitro-2-sulfophenyl)amino]phenyl]azo]-,disodium salt (9CI) are as followings: (1)H-Bond Donor: 1; (2)H-Bond Acceptor: 16; (3)Rotatable Bond Count: 9; (4)Tautomer Count: 2; (5)Exact Mass 846.046057; (6)MonoIsotopic Mass: 846.046057; (7)Topological Polar Surface Area: 290; (8)Heavy Atom Count: 57; (9)Formal Charge: 0; (10)Complexity: 1660; (11)Isotope Atom Count 0; (12)Defined Atom StereoCenter Count: 0; (13)Undefined Atom StereoCenter Count: 0; (14)Defined Bond StereoCenter Count: 0; (15)Undefined Bond StereoCenter Count: 0; (16)Covalently-Bonded Unit Count: 3.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [Na+].[Na+].[O-][N+](=O)c6ccc(Nc1ccc(cc1)N=N\C5=C\CC(N=Nc3ccc(OS(=O)(=O)c2ccc(C)cc2)cc3)(c4ccccc45)S([O-])(=O)=O)c(c6)S([O-])(=O)=O
(2)InChI: InChI=1/C35H28N6O11S3.2Na/c1-23-6-17-29(18-7-23)54(47,48)52-28-15-12-26(13-16-28)38-40-35(55(49,50)51)21-20-32(30-4-2-3-5-31(30)35)39-37-25-10-8-24(9-11-25)36-33-19-14-27(41(42)43)22-34(33)53(44,45)46;;/h2-20,22,36H,21H2,1H3,(H,44,45,46)(H,49,50,51);;/q;2*+1/p-2
(3)InChIKey: KVOLHNFLLSXCOV-NUQVWONBAG