9,10-bis(oxidanylidene)anthracene-1-sulfonate; iron(3+)

Systemtic Name: 9,10-bis(oxidanylidene)anthracene-1-sulfonate; iron(3+) Openeye Name: ferric 9,10-dioxoanthracene-1-sulfonate CAS Name: 9,10-dioxo-1-anthracenesulfonate; iron(3+) IUPAC Name: 9,10-dioxoanthracene-1-sulfonate; iron(3+) Traditional Name: ferric 9,10-diketoanthracene-1-sulfonate Formula: C42H21FeO15S3 MolecularWeight: 917.64714

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)S(=O)(=O)[O-].C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)S(=O)(=O)[O-].C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)S(=O)(=O)[O-].[Fe+3]

Isomeric SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)S(=O)(=O)[O-].C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)S(=O)(=O)[O-].C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)S(=O)(=O)[O-].[Fe+3]

InChI

InChI=1S/3C14H8O5S.Fe/c3*15-13-8-4-1-2-5-9(8)14(16)12-10(13)6-3-7-11(12)20(17,18)19;/h3*1-7H,(H,17,18,19);/q;;;+3/p-3