calcium 3-nitro-4-[(2-nitro-4-sulfonato-phenyl)diazenyl]benzenesulfonate

Systemtic Name: calcium 3-nitro-4-[(2-nitro-4-sulfonato-phenyl)diazenyl]benzenesulfonate Openeye Name: calcium 3-nitro-4-(2-nitro-4-sulfonato-phenyl)azo-benzenesulfonate CAS Name: calcium 3-nitro-4-(2-nitro-4-sulfonatophenyl)azobenzenesulfonate IUPAC Name: calcium 3-nitro-4-[(2-nitro-4-sulfonatophenyl)diazenyl]benzenesulfonate Traditional Name: calcium 3-nitro-4-(2-nitro-4-sulfonato-phenyl)azo-besylate Formula: C12H6CaN4O10S2 MolecularWeight: 470.40484

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1S(=O)(=O)[O-])[N+](=O)[O-])N=NC2=C(C=C(C=C2)S(=O)(=O)[O-])[N+](=O)[O-].[Ca+2]

Isomeric SMILES

C1=CC(=C(C=C1S(=O)(=O)[O-])[N+](=O)[O-])N=NC2=C(C=C(C=C2)S(=O)(=O)[O-])[N+](=O)[O-].[Ca+2]

InChI

InChI=1S/C12H8N4O10S2.Ca/c17-15(18)11-5-7(27(21,22)23)1-3-9(11)13-14-10-4-2-8(28(24,25)26)6-12(10)16(19)20;/h1-6H,(H,21,22,23)(H,24,25,26);/q;+2/p-2