sodium benzo[b]pyren-6-ylmethyl hydrogen sulfate

Systemtic Name: sodium benzo[b]pyren-6-ylmethyl hydrogen sulfate Openeye Name: sodium benzo[b]pyren-6-ylmethyl hydrogen sulfate CAS Name: sodium sulfuric acid 6-benzo[b]pyrenylmethyl ester IUPAC Name: sodium benzo[b]pyren-6-ylmethyl hydrogen sulfate Traditional Name: sodium sulfuric acid benzo[b]pyren-6-ylmethyl ester Formula: C21H14NaO4S+ MolecularWeight: 385.38823

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C3=C4C(=C2COS(=O)(=O)O)C=CC5=CC=CC(=C54)C=C3.[Na+]

Isomeric SMILES

C1=CC=C2C(=C1)C3=C4C(=C2COS(=O)(=O)O)C=CC5=CC=CC(=C54)C=C3.[Na+]

InChI

InChI=1S/C21H14O4S.Na/c22-26(23,24)25-12-19-16-7-2-1-6-15(16)17-10-8-13-4-3-5-14-9-11-18(19)21(17)20(13)14;/h1-11H,12H2,(H,22,23,24);/q;+1