[1-[[3,4-bis(oxidanyl)phenyl]methyl]-7-oxidanyl-isoquinolin-6-yl] hydrogen sulfate

Systemtic Name: [1-[[3,4-bis(oxidanyl)phenyl]methyl]-7-oxidanyl-isoquinolin-6-yl] hydrogen sulfate Openeye Name: [1-[(3,4-dihydroxyphenyl)methyl]-7-hydroxy-6-isoquinolyl] hydrogen sulfate CAS Name: sulfuric acid [1-[(3,4-dihydroxyphenyl)methyl]-7-hydroxy-6-isoquinolinyl] ester IUPAC Name: [1-[(3,4-dihydroxyphenyl)methyl]-7-hydroxyisoquinolin-6-yl] hydrogen sulfate Traditional Name: sulfuric acid (7-hydroxy-1-protocatechuyl-6-isoquinolyl) ester Formula: C16H13NO7S MolecularWeight: 363.34192

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1CC2=NC=CC3=CC(=C(C=C32)O)OS(=O)(=O)O)O)O

Isomeric SMILES

C1=CC(=C(C=C1CC2=NC=CC3=CC(=C(C=C32)O)OS(=O)(=O)O)O)O

InChI

InChI=1S/C16H13NO7S/c18-13-2-1-9(6-14(13)19)5-12-11-8-15(20)16(24-25(21,22)23)7-10(11)3-4-17-12/h1-4,6-8,18-20H,5H2,(H,21,22,23)