tetrasodium; 4,5-bis(oxidanyl)benzene-1,3-disulfonate; iron(3+)

Systemtic Name: tetrasodium; 4,5-bis(oxidanyl)benzene-1,3-disulfonate; iron(3+) Openeye Name: diferric tetrasodium 4,5-dihydroxybenzene-1,3-disulfonate CAS Name: tetrasodium; 4,5-dihydroxybenzene-1,3-disulfonate; iron(3+) IUPAC Name: tetrasodium; 4,5-dihydroxybenzene-1,3-disulfonate; iron(3+) Traditional Name: diferric tetrasodium 4,5-dihydroxybenzene-1,3-disulfonate Formula: C30H20Fe2Na4O40S10 MolecularWeight: 1544.75488

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=C(C=C(C(=C1S(=O)(=O)[O-])O)O)S(=O)(=O)[O-].C1=C(C=C(C(=C1S(=O)(=O)[O-])O)O)S(=O)(=O)[O-].C1=C(C=C(C(=C1S(=O)(=O)[O-])O)O)S(=O)(=O)[O-].C1=C(C=C(C(=C1S(=O)(=O)[O-])O)O)S(=O)(=O)[O-].C1=C(C=C(C(=C1S(=O)(=O)[O-])O)O)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Fe+3].[Fe+3]

Isomeric SMILES

C1=C(C=C(C(=C1S(=O)(=O)[O-])O)O)S(=O)(=O)[O-].C1=C(C=C(C(=C1S(=O)(=O)[O-])O)O)S(=O)(=O)[O-].C1=C(C=C(C(=C1S(=O)(=O)[O-])O)O)S(=O)(=O)[O-].C1=C(C=C(C(=C1S(=O)(=O)[O-])O)O)S(=O)(=O)[O-].C1=C(C=C(C(=C1S(=O)(=O)[O-])O)O)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Fe+3].[Fe+3]

InChI

InChI=1S/5C6H6O8S2.2Fe.4Na/c5*7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14;;;;;;/h5*1-2,7-8H,(H,9,10,11)(H,12,13,14);;;;;;/q;;;;;2*+3;4*+1/p-10