3,6-bis(oxidanylidene)cyclohexa-1,4-diene-1-sulfonic acid; triphenylene

Systemtic Name: 3,6-bis(oxidanylidene)cyclohexa-1,4-diene-1-sulfonic acid; triphenylene Openeye Name: 3,6-dioxocyclohexa-1,4-diene-1-sulfonic acid; triphenylene CAS Name: 3,6-dioxo-1-cyclohexa-1,4-dienesulfonic acid; triphenylene IUPAC Name: 3,6-dioxocyclohexa-1,4-diene-1-sulfonic acid; triphenylene Traditional Name: 3,6-diketocyclohexa-1,4-diene-1-sulfonic acid; triphenylene Formula: C36H24O15S3 MolecularWeight: 792.76176

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C3=CC=CC=C3C4=CC=CC=C24.C1=CC(=O)C(=CC1=O)S(=O)(=O)O.C1=CC(=O)C(=CC1=O)S(=O)(=O)O.C1=CC(=O)C(=CC1=O)S(=O)(=O)O

Isomeric SMILES

C1=CC=C2C(=C1)C3=CC=CC=C3C4=CC=CC=C24.C1=CC(=O)C(=CC1=O)S(=O)(=O)O.C1=CC(=O)C(=CC1=O)S(=O)(=O)O.C1=CC(=O)C(=CC1=O)S(=O)(=O)O

InChI

InChI=1S/C18H12.3C6H4O5S/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;3*7-4-1-2-5(8)6(3-4)12(9,10)11/h1-12H;3*1-3H,(H,9,10,11)