iron(3+); 2-sulfobenzene-1,3-dicarboxylate

Systemtic Name: iron(3+); 2-sulfobenzene-1,3-dicarboxylate Openeye Name: diferric 2-sulfobenzene-1,3-dicarboxylate CAS Name: iron(3+); 2-sulfobenzene-1,3-dicarboxylate IUPAC Name: iron(3+); 2-sulfobenzene-1,3-dicarboxylate Traditional Name: diferric 2-sulfoisophthalate Formula: C24H12Fe2O21S3 MolecularWeight: 844.22448

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/3C8H6O7S.2Fe/c3*9-7(10)4-2-1-3-5(8(11)12)6(4)16(13,14)15;;/h3*1-3H,(H,9,10)(H,11,12)(H,13,14,15);;/q;;;2*+3/p-6