2,3-diphosphonatobenzenesulfonate; phosphoric acid; zirconium(4+)

Systemtic Name: 2,3-diphosphonatobenzenesulfonate; phosphoric acid; zirconium(4+) Openeye Name: 2,3-diphosphonatobenzenesulfonate; phosphoric acid; zirconium(4+) CAS Name: 2,3-diphosphonatobenzenesulfonate; phosphoric acid; zirconium(4+) IUPAC Name: 2,3-diphosphonatobenzenesulfonate; phosphoric acid; zirconium(4+) Traditional Name: 2,3-diphosphonatobesylate; phosphoric acid; zirconium(4+) Formula: C24H15O40P9S4Zr5 MolecularWeight: 1806.495749

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C(=C1)S(=O)(=O)[O-])P(=O)([O-])[O-])P(=O)([O-])[O-].C1=CC(=C(C(=C1)S(=O)(=O)[O-])P(=O)([O-])[O-])P(=O)([O-])[O-].C1=CC(=C(C(=C1)S(=O)(=O)[O-])P(=O)([O-])[O-])P(=O)([O-])[O-].C1=CC(=C(C(=C1)S(=O)(=O)[O-])P(=O)([O-])[O-])P(=O)([O-])[O-].OP(=O)(O)O.[Zr+4].[Zr+4].[Zr+4].[Zr+4].[Zr+4]

Isomeric SMILES

C1=CC(=C(C(=C1)S(=O)(=O)[O-])P(=O)([O-])[O-])P(=O)([O-])[O-].C1=CC(=C(C(=C1)S(=O)(=O)[O-])P(=O)([O-])[O-])P(=O)([O-])[O-].C1=CC(=C(C(=C1)S(=O)(=O)[O-])P(=O)([O-])[O-])P(=O)([O-])[O-].C1=CC(=C(C(=C1)S(=O)(=O)[O-])P(=O)([O-])[O-])P(=O)([O-])[O-].OP(=O)(O)O.[Zr+4].[Zr+4].[Zr+4].[Zr+4].[Zr+4]

InChI

InChI=1S/4C6H8O9P2S.H3O4P.5Zr/c4*7-16(8,9)4-2-1-3-5(18(13,14)15)6(4)17(10,11)12;1-5(2,3)4;;;;;/h4*1-3H,(H2,7,8,9)(H2,10,11,12)(H,13,14,15);(H3,1,2,3,4);;;;;/q;;;;;5*+4/p-20