benzo[a]pyren-9-yl hydrogen sulfate

Systemtic Name: benzo[a]pyren-9-yl hydrogen sulfate Openeye Name: benzo[a]pyren-9-yl hydrogen sulfate CAS Name: sulfuric acid 9-benzo[a]pyrenyl ester IUPAC Name: benzo[a]pyren-9-yl hydrogen sulfate Traditional Name: sulfuric acid benzo[a]pyren-9-yl ester Formula: C20H12O4S MolecularWeight: 348.37188

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=C(C=C5)OS(=O)(=O)O)C=C2

Isomeric SMILES

C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=C(C=C5)OS(=O)(=O)O)C=C2

InChI

InChI=1S/C20H12O4S/c21-25(22,23)24-16-8-6-14-10-15-5-4-12-2-1-3-13-7-9-17(18(14)11-16)20(15)19(12)13/h1-11H,(H,21,22,23)