pentasodium 2-[bis(4-phosphonatooxyphenyl)methyl]benzoate

Systemtic Name: pentasodium 2-[bis(4-phosphonatooxyphenyl)methyl]benzoate Openeye Name: pentasodium 2-[bis(4-phosphonatooxyphenyl)methyl]benzoate CAS Name: pentasodium 2-[bis(4-phosphonatooxyphenyl)methyl]benzoate IUPAC Name: pentasodium 2-[bis(4-phosphonatooxyphenyl)methyl]benzoate Traditional Name: pentasodium 2-[bis(4-phosphatophenyl)methyl]benzoate Formula: C20H13Na5O10P2 MolecularWeight: 590.207592

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)C(C2=CC=C(C=C2)OP(=O)([O-])[O-])C3=CC=C(C=C3)OP(=O)([O-])[O-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]

Isomeric SMILES

C1=CC=C(C(=C1)C(C2=CC=C(C=C2)OP(=O)([O-])[O-])C3=CC=C(C=C3)OP(=O)([O-])[O-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C20H18O10P2.5Na/c21-20(22)18-4-2-1-3-17(18)19(13-5-9-15(10-6-13)29-31(23,24)25)14-7-11-16(12-8-14)30-32(26,27)28;;;;;/h1-12,19H,(H,21,22)(H2,23,24,25)(H2,26,27,28);;;;;/q;5*+1/p-5