iron(3+); 4-methylbenzenesulfonate; hydrate

Systemtic Name: iron(3+); 4-methylbenzenesulfonate; hydrate Openeye Name: ferric 4-methylbenzenesulfonate hydrate CAS Name: iron(3+); 4-methylbenzenesulfonate; hydrate IUPAC Name: iron(3+); 4-methylbenzenesulfonate; hydrate Traditional Name: ferric tritosylate hydrate Formula: C21H23FeO10S3 MolecularWeight: 587.44132

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].O.[Fe+3]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].O.[Fe+3]

InChI

InChI=1S/3C7H8O3S.Fe.H2O/c3*1-6-2-4-7(5-3-6)11(8,9)10;;/h3*2-5H,1H3,(H,8,9,10);;1H2/q;;;+3;/p-3