carbon monoxide; iron; methyl 3-oxidanylidene-2-[5-(phenylsulfonyl)cyclohexa-2,4-dien-1-yl]butanoate

Systemtic Name: carbon monoxide; iron; methyl 3-oxidanylidene-2-[5-(phenylsulfonyl)cyclohexa-2,4-dien-1-yl]butanoate Openeye Name: carbon monoxide; iron; methyl 2-[5-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]-3-oxo-butanoate CAS Name: 2-[5-(benzenesulfonyl)-1-cyclohexa-2,4-dienyl]-3-oxobutanoic acid methyl ester; carbon monoxide; iron IUPAC Name: carbon monoxide; iron; methyl 2-[5-(benzenesulfonyl)cyclohexa-2,4-dien-1-yl]-3-oxobutanoate Traditional Name: 2-(5-besylcyclohexa-2,4-dien-1-yl)-3-keto-butyric acid methyl ester; carbon monoxide; iron Formula: C20H18FeO8S MolecularWeight: 474.26212

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C(C1CC(=CC=C1)S(=O)(=O)C2=CC=CC=C2)C(=O)OC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]

Isomeric SMILES

CC(=O)C(C1CC(=CC=C1)S(=O)(=O)C2=CC=CC=C2)C(=O)OC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]

InChI

InChI=1S/C17H18O5S.3CO.Fe/c1-12(18)16(17(19)22-2)13-7-6-10-15(11-13)23(20,21)14-8-4-3-5-9-14;3*1-2;/h3-10,13,16H,11H2,1-2H3;;;;