[2-methoxy-5-(5-oxidanyl-4-oxidanylidene-3,7-disulfooxy-chromen-2-yl)phenyl] hydrogen sulfate

Systemtic Name: [2-methoxy-5-(5-oxidanyl-4-oxidanylidene-3,7-disulfooxy-chromen-2-yl)phenyl] hydrogen sulfate Openeye Name: [5-hydroxy-2-(4-methoxy-3-sulfooxy-phenyl)-4-oxo-3-sulfooxy-chromen-7-yl] hydrogen sulfate CAS Name: sulfuric acid [5-hydroxy-2-(4-methoxy-3-sulfooxyphenyl)-4-oxo-3-sulfooxy-1-benzopyran-7-yl] ester IUPAC Name: [5-hydroxy-2-(4-methoxy-3-sulfooxyphenyl)-4-oxo-3-sulfooxychromen-7-yl] hydrogen sulfate Traditional Name: sulfuric acid [5-(5-hydroxy-4-keto-3,7-disulfoxy-chromen-2-yl)-2-methoxy-phenyl] ester Formula: C16H12O16S3 MolecularWeight: 556.45188

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OS(=O)(=O)O)O)OS(=O)(=O)O)OS(=O)(=O)O

Isomeric SMILES

COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OS(=O)(=O)O)O)OS(=O)(=O)O)OS(=O)(=O)O

InChI

InChI=1S/C16H12O16S3/c1-28-10-3-2-7(4-11(10)31-34(22,23)24)15-16(32-35(25,26)27)14(18)13-9(17)5-8(6-12(13)29-15)30-33(19,20)21/h2-6,17H,1H3,(H,19,20,21)(H,22,23,24)(H,25,26,27)