sodium 4-[3-carboxy-5-oxidanylidene-4-[(3-phosphonophenyl)diazenyl]-4H-pyrazol-1-yl]benzenesulfonate

Systemtic Name: sodium 4-[3-carboxy-5-oxidanylidene-4-[(3-phosphonophenyl)diazenyl]-4H-pyrazol-1-yl]benzenesulfonate Openeye Name: sodium 4-[3-carboxy-5-oxo-4-(3-phosphonophenyl)azo-4H-pyrazol-1-yl]benzenesulfonate CAS Name: sodium 4-[3-carboxy-5-oxo-4-(3-phosphonophenyl)azo-4H-pyrazol-1-yl]benzenesulfonate IUPAC Name: sodium 4-[3-carboxy-5-oxo-4-[(3-phosphonophenyl)diazenyl]-4H-pyrazol-1-yl]benzenesulfonate Traditional Name: sodium 4-[3-carboxy-5-keto-4-(3-phosphonophenyl)azo-2-pyrazolin-1-yl]besylate Formula: C16H12N4NaO9PS MolecularWeight: 490.316411

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H13N4O9PS.Na/c21-15-13(18-17-9-2-1-3-11(8-9)30(24,25)26)14(16(22)23)19-20(15)10-4-6-12(7-5-10)31(27,28)29;/h1-8,13H,(H,22,23)(H2,24,25,26)(H,27,28,29);/q;+1/p-1