iron(3+); 6-methylsulfinyl-9-oxidanylidene-xanthene-2-carboxylate

Systemtic Name: iron(3+); 6-methylsulfinyl-9-oxidanylidene-xanthene-2-carboxylate Openeye Name: ferric 6-methylsulfinyl-9-oxo-xanthene-2-carboxylate CAS Name: iron(3+); 6-methylsulfinyl-9-oxo-2-xanthenecarboxylate IUPAC Name: iron(3+); 6-methylsulfinyl-9-oxoxanthene-2-carboxylate Traditional Name: ferric 9-keto-6-methylsulfinyl-xanthene-2-carboxylate Formula: C45H27FeO15S3 MolecularWeight: 959.72688

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)C1=CC2=C(C=C1)C(=O)C3=C(O2)C=CC(=C3)C(=O)[O-].CS(=O)C1=CC2=C(C=C1)C(=O)C3=C(O2)C=CC(=C3)C(=O)[O-].CS(=O)C1=CC2=C(C=C1)C(=O)C3=C(O2)C=CC(=C3)C(=O)[O-].[Fe+3]

Isomeric SMILES

CS(=O)C1=CC2=C(C=C1)C(=O)C3=C(O2)C=CC(=C3)C(=O)[O-].CS(=O)C1=CC2=C(C=C1)C(=O)C3=C(O2)C=CC(=C3)C(=O)[O-].CS(=O)C1=CC2=C(C=C1)C(=O)C3=C(O2)C=CC(=C3)C(=O)[O-].[Fe+3]

InChI

InChI=1S/3C15H10O5S.Fe/c3*1-21(19)9-3-4-10-13(7-9)20-12-5-2-8(15(17)18)6-11(12)14(10)16;/h3*2-7H,1H3,(H,17,18);/q;;;+3/p-3