2-[bis[(2-oxidanyl-5-sulfonato-phenyl)methyl]amino]ethanoate; iron(3+)

Systemtic Name: 2-[bis[(2-oxidanyl-5-sulfonato-phenyl)methyl]amino]ethanoate; iron(3+) Openeye Name: ferric 2-[bis[(2-hydroxy-5-sulfonato-phenyl)methyl]amino]acetate CAS Name: 2-[bis[(2-hydroxy-5-sulfonatophenyl)methyl]amino]acetate; iron(3+) IUPAC Name: 2-[bis[(2-hydroxy-5-sulfonatophenyl)methyl]amino]acetate; iron(3+) Traditional Name: ferric 2-[bis(2-hydroxy-5-sulfonato-benzyl)amino]acetate Formula: C16H14FeNO10S2 MolecularWeight: 500.25806

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1S(=O)(=O)[O-])CN(CC2=C(C=CC(=C2)S(=O)(=O)[O-])O)CC(=O)[O-])O.[Fe+3]

Isomeric SMILES

C1=CC(=C(C=C1S(=O)(=O)[O-])CN(CC2=C(C=CC(=C2)S(=O)(=O)[O-])O)CC(=O)[O-])O.[Fe+3]

InChI

InChI=1S/C16H17NO10S2.Fe/c18-14-3-1-12(28(22,23)24)5-10(14)7-17(9-16(20)21)8-11-6-13(29(25,26)27)2-4-15(11)19;/h1-6,18-19H,7-9H2,(H,20,21)(H,22,23,24)(H,25,26,27);/q;+3/p-3