disodium [2-[phenyl-(4-sulfonatooxyphenyl)methyl]pyridin-4-yl] sulfate

Systemtic Name: disodium [2-[phenyl-(4-sulfonatooxyphenyl)methyl]pyridin-4-yl] sulfate Openeye Name: disodium [2-[phenyl-(4-sulfonatooxyphenyl)methyl]-4-pyridyl] sulfate CAS Name: disodium [2-[phenyl-(4-sulfonatooxyphenyl)methyl]-4-pyridinyl] sulfate IUPAC Name: disodium [2-[phenyl-(4-sulfonatooxyphenyl)methyl]pyridin-4-yl] sulfate Traditional Name: disodium [2-[phenyl-(4-sulfatophenyl)methyl]-4-pyridyl] sulfate Formula: C18H13NNa2O8S2 MolecularWeight: 481.40726

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H15NO8S2.2Na/c20-28(21,22)26-15-8-6-14(7-9-15)18(13-4-2-1-3-5-13)17-12-16(10-11-19-17)27-29(23,24)25;;/h1-12,18H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2