6-cyano-3,4-bis(sulfonatocarbonyl)benzene-1,2-disulfonate; iron(3+)

Systemtic Name: 6-cyano-3,4-bis(sulfonatocarbonyl)benzene-1,2-disulfonate; iron(3+) Openeye Name: tetraferric 6-cyano-3,4-bis(sulfonatocarbonyl)benzene-1,2-disulfonate CAS Name: 6-cyano-3,4-bis[oxo(sulfonato)methyl]benzene-1,2-disulfonate; iron(3+) IUPAC Name: 6-cyano-3,4-bis(sulfonatocarbonyl)benzene-1,2-disulfonate; iron(3+) Traditional Name: tetraferric 6-cyano-3,4-bis(sulfonatocarbonyl)benzene-1,2-disulfonate Formula: C27H3Fe4N3O42S12 MolecularWeight: 1649.46762

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Descriptors Computed from Structure

Canonical SMILES:

C1=C(C(=C(C(=C1C(=O)S(=O)(=O)[O-])C(=O)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])C#N.C1=C(C(=C(C(=C1C(=O)S(=O)(=O)[O-])C(=O)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])C#N.C1=C(C(=C(C(=C1C(=O)S(=O)(=O)[O-])C(=O)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])C#N.[Fe+3].[Fe+3].[Fe+3].[Fe+3]

Isomeric SMILES

C1=C(C(=C(C(=C1C(=O)S(=O)(=O)[O-])C(=O)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])C#N.C1=C(C(=C(C(=C1C(=O)S(=O)(=O)[O-])C(=O)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])C#N.C1=C(C(=C(C(=C1C(=O)S(=O)(=O)[O-])C(=O)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])C#N.[Fe+3].[Fe+3].[Fe+3].[Fe+3]

InChI

InChI=1S/3C9H5NO14S4.4Fe/c3*10-2-3-1-4(8(11)27(19,20)21)5(9(12)28(22,23)24)7(26(16,17)18)6(3)25(13,14)15;;;;/h3*1H,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24);;;;/q;;;4*+3/p-12