sodium [4-[(4-acetyloxyphenyl)-pyridin-2-yl-methyl]phenyl] sulfate

Systemtic Name: sodium [4-[(4-acetyloxyphenyl)-pyridin-2-yl-methyl]phenyl] sulfate Openeye Name: sodium [4-[(4-acetoxyphenyl)-(2-pyridyl)methyl]phenyl] sulfate CAS Name: sodium [4-[(4-acetyloxyphenyl)-(2-pyridinyl)methyl]phenyl] sulfate IUPAC Name: sodium [4-[(4-acetyloxyphenyl)-pyridin-2-ylmethyl]phenyl] sulfate Traditional Name: sodium [4-[(4-acetoxyphenyl)-(2-pyridyl)methyl]phenyl] sulfate Formula: C20H16NNaO6S MolecularWeight: 421.39891

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)OS(=O)(=O)[O-])C3=CC=CC=N3.[Na+]

Isomeric SMILES

CC(=O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)OS(=O)(=O)[O-])C3=CC=CC=N3.[Na+]

InChI

InChI=1S/C20H17NO6S.Na/c1-14(22)26-17-9-5-15(6-10-17)20(19-4-2-3-13-21-19)16-7-11-18(12-8-16)27-28(23,24)25;/h2-13,20H,1H3,(H,23,24,25);/q;+1/p-1