gadolinium(3+); 4-methylbenzenesulfonate

Systemtic Name: gadolinium(3+); 4-methylbenzenesulfonate Openeye Name: gadolinium(3+); 4-methylbenzenesulfonate CAS Name: gadolinium(3+); 4-methylbenzenesulfonate IUPAC Name: gadolinium(3+); 4-methylbenzenesulfonate Traditional Name: gadolinium(3+) tritosylate Formula: C21H21GdO9S3 MolecularWeight: 670.83104

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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-].[Gd+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-].[Gd+3]

InChI

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