trisodium 4-[[3-(oxidanidyloxymethyl)-5-oxidanylidene-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate

Systemtic Name: trisodium 4-[[3-(oxidanidyloxymethyl)-5-oxidanylidene-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate Openeye Name: trisodium 4-[[3-(oxidooxymethyl)-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]azo]benzenesulfonate CAS Name: trisodium 4-[[3-(oxidooxymethyl)-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]azo]benzenesulfonate IUPAC Name: trisodium 4-[[3-(oxidooxymethyl)-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate Traditional Name: trisodium 4-[[5-keto-3-(oxidooxymethyl)-1-(4-sulfonatophenyl)-2-pyrazolin-4-yl]azo]besylate Formula: C16H11N4Na3O9S2 MolecularWeight: 536.37925

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])CO[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]

Isomeric SMILES

C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])CO[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/C16H14N4O9S2.3Na/c21-16-15(18-17-10-1-5-12(6-2-10)30(23,24)25)14(9-29-22)19-20(16)11-3-7-13(8-4-11)31(26,27)28;;;/h1-8,15,22H,9H2,(H,23,24,25)(H,26,27,28);;;/q;3*+1/p-3