[4-[3-oxidanylidene-1-(4-sulfooxyphenyl)-2-benzofuran-1-yl]phenyl] hydrogen sulfate

Systemtic Name: [4-[3-oxidanylidene-1-(4-sulfooxyphenyl)-2-benzofuran-1-yl]phenyl] hydrogen sulfate Openeye Name: [4-[3-oxo-1-(4-sulfooxyphenyl)isobenzofuran-1-yl]phenyl] hydrogen sulfate CAS Name: sulfuric acid [4-[3-oxo-1-(4-sulfooxyphenyl)-1-isobenzofuranyl]phenyl] ester IUPAC Name: [4-[3-oxo-1-(4-sulfooxyphenyl)-2-benzofuran-1-yl]phenyl] hydrogen sulfate Traditional Name: sulfuric acid [4-[3-keto-1-(4-sulfoxyphenyl)phthalan-1-yl]phenyl] ester Formula: C20H14O10S2 MolecularWeight: 478.44916

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)OS(=O)(=O)O)C4=CC=C(C=C4)OS(=O)(=O)O

Isomeric SMILES

C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)OS(=O)(=O)O)C4=CC=C(C=C4)OS(=O)(=O)O

InChI

InChI=1S/C20H14O10S2/c21-19-17-3-1-2-4-18(17)20(28-19,13-5-9-15(10-6-13)29-31(22,23)24)14-7-11-16(12-8-14)30-32(25,26)27/h1-12H,(H,22,23,24)(H,25,26,27)