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Home > Nitro Compounds > 85631-85-2
85631-85-2 | Benzenesulfonic acid,2-[2-[2,4-dihydroxy-3-[2-(4-nitrophenyl)diazenyl]-5-[2-(4-sulfophenyl)diazenyl]phenyl]diazenyl]-5-nitro-,sodium salt (1:2)
CAS No: 85631-85-2 Catalog No: AG0050YU MDL No:
Product Description
Catalog Number:
AG0050YU
Chemical Name:
Benzenesulfonic acid,2-[2-[2,4-dihydroxy-3-[2-(4-nitrophenyl)diazenyl]-5-[2-(4-sulfophenyl)diazenyl]phenyl]diazenyl]-5-nitro-,sodium salt (1:2)
CAS Number:
85631-85-2
Molecular Formula:
C24H14N8Na2O12S2
Molecular Weight:
716.5239
IUPAC Name:
disodium;5-nitro-2-[[5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxo-3-[(4-sulfonatophenyl)hydrazinylidene]cyclohexen-1-yl]diazenyl]benzenesulfonate
InChI:
InChI=1S/C24H16N8O12S2.2Na/c33-23-19(28-25-14-3-8-17(9-4-14)45(39,40)41)12-20(24(34)22(23)30-26-13-1-5-15(6-2-13)31(35)36)29-27-18-10-7-16(32(37)38)11-21(18)46(42,43)44;;/h1-12,25-26H,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2
InChI Key:
KEQBAHIZWUCDNL-UHFFFAOYSA-L
SMILES:
Oc1c(N=Nc2ccc(cc2)S(=O)(=O)[O-])cc(c(c1N=Nc1ccc(cc1)[N+](=O)[O-])O)N=Nc1ccc(cc1S(=O)(=O)[O-])[N+](=O)[O-].[Na+].[Na+]
EC Number:
288-034-4
Properties
Complexity:
1530
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
715.997g/mol
Formal Charge:
0
Heavy Atom Count:
48
Hydrogen Bond Acceptor Count:
18
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
716.52g/mol
Monoisotopic Mass:
715.997g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
330A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
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