phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium; 4-(trifluoromethyl)benzenesulfonate

Systemtic Name: phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium; 4-(trifluoromethyl)benzenesulfonate Openeye Name: phenyl-bis[4-(trifluoromethyl)phenyl]sulfonium; 4-(trifluoromethyl)benzenesulfonate CAS Name: phenyl-bis[4-(trifluoromethyl)phenyl]sulfonium; 4-(trifluoromethyl)benzenesulfonate IUPAC Name: phenyl-bis[4-(trifluoromethyl)phenyl]sulfanium; 4-(trifluoromethyl)benzenesulfonate Traditional Name: phenyl-bis[4-(trifluoromethyl)phenyl]sulfonium; 4-(trifluoromethyl)besylate Formula: C27H17F9O3S2 MolecularWeight: 624.537709

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)[S+](C2=CC=C(C=C2)C(F)(F)F)C3=CC=C(C=C3)C(F)(F)F.C1=CC(=CC=C1C(F)(F)F)S(=O)(=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)[S+](C2=CC=C(C=C2)C(F)(F)F)C3=CC=C(C=C3)C(F)(F)F.C1=CC(=CC=C1C(F)(F)F)S(=O)(=O)[O-]

InChI

InChI=1S/C20H13F6S.C7H5F3O3S/c21-19(22,23)14-6-10-17(11-7-14)27(16-4-2-1-3-5-16)18-12-8-15(9-13-18)20(24,25)26;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h1-13H;1-4H,(H,11,12,13)/q+1;/p-1