5,7-bis(methylsulfanyl)-9-oxidanylidene-xanthene-2-carboxylate; iron(3+)

Systemtic Name: 5,7-bis(methylsulfanyl)-9-oxidanylidene-xanthene-2-carboxylate; iron(3+) Openeye Name: ferric 5,7-bis(methylsulfanyl)-9-oxo-xanthene-2-carboxylate CAS Name: 5,7-bis(methylthio)-9-oxo-2-xanthenecarboxylate; iron(3+) IUPAC Name: 5,7-bis(methylsulfanyl)-9-oxoxanthene-2-carboxylate; iron(3+) Traditional Name: ferric 9-keto-5,7-bis(methylthio)xanthene-2-carboxylate Formula: C48H33FeO12S6 MolecularWeight: 1050.00342

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC(=C2C(=C1)C(=O)C3=C(O2)C=CC(=C3)C(=O)[O-])SC.CSC1=CC(=C2C(=C1)C(=O)C3=C(O2)C=CC(=C3)C(=O)[O-])SC.CSC1=CC(=C2C(=C1)C(=O)C3=C(O2)C=CC(=C3)C(=O)[O-])SC.[Fe+3]

Isomeric SMILES

CSC1=CC(=C2C(=C1)C(=O)C3=C(O2)C=CC(=C3)C(=O)[O-])SC.CSC1=CC(=C2C(=C1)C(=O)C3=C(O2)C=CC(=C3)C(=O)[O-])SC.CSC1=CC(=C2C(=C1)C(=O)C3=C(O2)C=CC(=C3)C(=O)[O-])SC.[Fe+3]

InChI

InChI=1S/3C16H12O4S2.Fe/c3*1-21-9-6-11-14(17)10-5-8(16(18)19)3-4-12(10)20-15(11)13(7-9)22-2;/h3*3-7H,1-2H3,(H,18,19);/q;;;+3/p-3