[4-[pyridin-2-yl-(4-sulfooxyphenyl)methyl]phenyl] hydrogen sulfate; sodium

Systemtic Name: [4-[pyridin-2-yl-(4-sulfooxyphenyl)methyl]phenyl] hydrogen sulfate; sodium Openeye Name: [4-[2-pyridyl-(4-sulfooxyphenyl)methyl]phenyl] hydrogen sulfate; sodium CAS Name: sodium; sulfuric acid [4-[2-pyridinyl-(4-sulfooxyphenyl)methyl]phenyl] ester IUPAC Name: [4-[pyridin-2-yl-(4-sulfooxyphenyl)methyl]phenyl] hydrogen sulfate; sodium Traditional Name: sodium; sulfuric acid [4-[2-pyridyl-(4-sulfoxyphenyl)methyl]phenyl] ester Formula: C18H15NNa2O8S2 MolecularWeight: 483.42314

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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