trisodium 4-[3-oxidanyl-5-oxidanylidene-1,2-bis(4-sulfonatophenyl)pyrazol-4-yl]benzenesulfonate

Systemtic Name: trisodium 4-[3-oxidanyl-5-oxidanylidene-1,2-bis(4-sulfonatophenyl)pyrazol-4-yl]benzenesulfonate Openeye Name: trisodium 4-[3-hydroxy-5-oxo-1,2-bis(4-sulfonatophenyl)pyrazol-4-yl]benzenesulfonate CAS Name: trisodium 4-[3-hydroxy-5-oxo-1,2-bis(4-sulfonatophenyl)-4-pyrazolyl]benzenesulfonate IUPAC Name: trisodium 4-[3-hydroxy-5-oxo-1,2-bis(4-sulfonatophenyl)pyrazol-4-yl]benzenesulfonate Traditional Name: trisodium 4-[3-hydroxy-5-keto-1,2-bis(4-sulfonatophenyl)-3-pyrazolin-4-yl]besylate Formula: C21H13N2Na3O11S3 MolecularWeight: 634.49903

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C2=C(N(N(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C4=CC=C(C=C4)S(=O)(=O)[O-])O)S(=O)(=O)[O-].[Na+].[Na+].[Na+]

Isomeric SMILES

C1=CC(=CC=C1C2=C(N(N(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C4=CC=C(C=C4)S(=O)(=O)[O-])O)S(=O)(=O)[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/C21H16N2O11S3.3Na/c24-20-19(13-1-7-16(8-2-13)35(26,27)28)21(25)23(15-5-11-18(12-6-15)37(32,33)34)22(20)14-3-9-17(10-4-14)36(29,30)31;;;/h1-12,24H,(H,26,27,28)(H,29,30,31)(H,32,33,34);;;/q;3*+1/p-3