Molecular Structure of Acid Orange 56 (CAS NO.6470-20-8):
IUPAC Name: Disodium 2-[4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]-2-sulfonatophenyl]-5-[(2Z)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]benzenesulfonate
Molecular Formula: C32H22N6O8S2.2Na
Molecular Weight: 728.66
EINECS: 229-294-0
H-Bond Donor: 1
H-Bond Acceptor: 13
Rotatable Bond Count: 6
Tautomer Count:16
Exact Mass: 728.073592
MonoIsotopic Mass: 728.073592
Topological Polar Surface Area: 230
Heavy Atom Count: 50
Complexity: 1550
Product Categories: Organics
SMILES: [Na+].[Na+].O=C6/C=C\c1ccccc1/C6=N/Nc2ccc(c(c2)S([O-])(=O)=O)c5ccc(/N=N/C4\C(=N/N(c3ccccc3)C4=O)C)cc5S([O-])(=O)=O
InChI: InChI=1/C32H24N6O8S2.2Na/c1-19-30(32(40)38(37-19)23-8-3-2-4-9-23)35-33-21-12-14-25(28(17-21)47(41,42)43)26-15-13-22(18-29(26)48(44,45)46)34-36-31-24-10-6-5-7-20(24)11-16-27(31)39;;/h2-18,30,34H,1H3,(H,41,42,43)(H,44,45,46);;/q;2*+1/p-2/b35-33+,36-31-;;
InChIKey: VCYXZTMAAWWAEL-YNSJPVSOBN
Acid Orange 56 (CAS NO.6470-20-8), its Synonyms are (1,1'-Biphenyl)-2,2'-disulfonic acid, 4-((4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo)-4'-((2-hydroxy-1-naphthalenyl)azo)-, disodium salt ; Disodium 4-((4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo)-4'-((2-hydroxy-1-naphthyl)azo)(1,1'-biphenyl)-2,2'-disulphonate ; C.I. Acid Orange 56 ; 4-[(4,5-Dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]-4'-[(2-hydroxy-1-naphtyl)azo]-1,1'-biphenyl-2,2'-disulfonic acid disodium salt .
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