2-butylnaphthalene-1-sulfonate; iron(3+)

Systemtic Name: 2-butylnaphthalene-1-sulfonate; iron(3+) Openeye Name: ferric 2-butylnaphthalene-1-sulfonate CAS Name: 2-butyl-1-naphthalenesulfonate; iron(3+) IUPAC Name: 2-butylnaphthalene-1-sulfonate; iron(3+) Traditional Name: ferric 2-butylnaphthalene-1-sulfonate Formula: C42H45FeO9S3 MolecularWeight: 845.8413

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=C(C2=CC=CC=C2C=C1)S(=O)(=O)[O-].CCCCC1=C(C2=CC=CC=C2C=C1)S(=O)(=O)[O-].CCCCC1=C(C2=CC=CC=C2C=C1)S(=O)(=O)[O-].[Fe+3]

Isomeric SMILES

CCCCC1=C(C2=CC=CC=C2C=C1)S(=O)(=O)[O-].CCCCC1=C(C2=CC=CC=C2C=C1)S(=O)(=O)[O-].CCCCC1=C(C2=CC=CC=C2C=C1)S(=O)(=O)[O-].[Fe+3]

InChI

InChI=1S/3C14H16O3S.Fe/c3*1-2-3-6-12-10-9-11-7-4-5-8-13(11)14(12)18(15,16)17;/h3*4-5,7-10H,2-3,6H2,1H3,(H,15,16,17);/q;;;+3/p-3