benzo[a]pyren-3-yl hydrogen sulfate

Systemtic Name: benzo[a]pyren-3-yl hydrogen sulfate Openeye Name: benzo[a]pyren-3-yl hydrogen sulfate CAS Name: sulfuric acid 3-benzo[a]pyrenyl ester IUPAC Name: benzo[a]pyren-3-yl hydrogen sulfate Traditional Name: sulfuric acid benzo[a]pyren-3-yl ester Formula: C20H12O4S MolecularWeight: 348.37188

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C(C=CC(=C54)C=C3)OS(=O)(=O)O

Isomeric SMILES

C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C(C=CC(=C54)C=C3)OS(=O)(=O)O

InChI

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