(3-methyl-1,2-dihydrobenzo[j]aceanthrylen-1-yl) hydrogen sulfate

Systemtic Name: (3-methyl-1,2-dihydrobenzo[j]aceanthrylen-1-yl) hydrogen sulfate Openeye Name: (3-methyl-1,2-dihydrobenzo[j]aceanthrylen-1-yl) hydrogen sulfate CAS Name: sulfuric acid (3-methyl-1,2-dihydrobenzo[j]aceanthrylen-1-yl) ester IUPAC Name: (3-methyl-1,2-dihydrobenzo[j]aceanthrylen-1-yl) hydrogen sulfate Traditional Name: sulfuric acid (3-methylcholanthren-1-yl) ester Formula: C21H16O4S MolecularWeight: 364.41434

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C2CC(C3=C2C(=CC4=C3C=CC5=CC=CC=C54)C=C1)OS(=O)(=O)O

Isomeric SMILES

CC1=C2CC(C3=C2C(=CC4=C3C=CC5=CC=CC=C54)C=C1)OS(=O)(=O)O

InChI

InChI=1S/C21H16O4S/c1-12-6-7-14-10-18-15-5-3-2-4-13(15)8-9-16(18)21-19(25-26(22,23)24)11-17(12)20(14)21/h2-10,19H,11H2,1H3,(H,22,23,24)