scandium(3+); 4-(4-sulfonatophenyl)benzenesulfonate

Systemtic Name: scandium(3+); 4-(4-sulfonatophenyl)benzenesulfonate Openeye Name: scandium(3+); 4-(4-sulfonatophenyl)benzenesulfonate CAS Name: scandium(3+); 4-(4-sulfonatophenyl)benzenesulfonate IUPAC Name: scandium(3+); 4-(4-sulfonatophenyl)benzenesulfonate Traditional Name: scandium(3+); 4-(4-sulfonatophenyl)besylate Formula: C36H24O18S6Sc2 MolecularWeight: 1026.86678

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C2=CC=C(C=C2)S(=O)(=O)[O-])S(=O)(=O)[O-].C1=CC(=CC=C1C2=CC=C(C=C2)S(=O)(=O)[O-])S(=O)(=O)[O-].C1=CC(=CC=C1C2=CC=C(C=C2)S(=O)(=O)[O-])S(=O)(=O)[O-].[Sc+3].[Sc+3]

Isomeric SMILES

C1=CC(=CC=C1C2=CC=C(C=C2)S(=O)(=O)[O-])S(=O)(=O)[O-].C1=CC(=CC=C1C2=CC=C(C=C2)S(=O)(=O)[O-])S(=O)(=O)[O-].C1=CC(=CC=C1C2=CC=C(C=C2)S(=O)(=O)[O-])S(=O)(=O)[O-].[Sc+3].[Sc+3]

InChI

InChI=1S/3C12H10O6S2.2Sc/c3*13-19(14,15)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20(16,17)18;;/h3*1-8H,(H,13,14,15)(H,16,17,18);;/q;;;2*+3/p-6