[5,8-dideuterio-6-methoxy-4-oxidanylidene-3-(2,3,5,6-tetradeuterio-4-sulfooxy-phenyl)chromen-7-yl] hydrogen sulfate

Systemtic Name: [5,8-dideuterio-6-methoxy-4-oxidanylidene-3-(2,3,5,6-tetradeuterio-4-sulfooxy-phenyl)chromen-7-yl] hydrogen sulfate Openeye Name: [5,8-dideuterio-6-methoxy-4-oxo-3-(2,3,5,6-tetradeuterio-4-sulfooxy-phenyl)chromen-7-yl] hydrogen sulfate CAS Name: sulfuric acid [5,8-dideuterio-6-methoxy-4-oxo-3-(2,3,5,6-tetradeuterio-4-sulfooxyphenyl)-1-benzopyran-7-yl] ester IUPAC Name: [5,8-dideuterio-6-methoxy-4-oxo-3-(2,3,5,6-tetradeuterio-4-sulfooxyphenyl)chromen-7-yl] hydrogen sulfate Traditional Name: sulfuric acid [5,8-dideuterio-4-keto-6-methoxy-3-(2,3,5,6-tetradeuterio-4-sulfoxy-phenyl)chromen-7-yl] ester Formula: C16H12O11S2 MolecularWeight: 450.426851

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)OS(=O)(=O)O)OS(=O)(=O)O

Isomeric SMILES

[2H]C1=C(C(=C(C(=C1C2=COC3=C(C(=C(C(=C3C2=O)[2H])OC)OS(=O)(=O)O)[2H])[2H])[2H])OS(=O)(=O)O)[2H]

InChI

InChI=1S/C16H12O11S2/c1-24-14-6-11-13(7-15(14)27-29(21,22)23)25-8-12(16(11)17)9-2-4-10(5-3-9)26-28(18,19)20/h2-8H,1H3,(H,18,19,20)(H,21,22,23)/i2D,3D,4D,5D,6D,7D