3-(phenylmethyl)-5-[[2-(trifluoromethylsulfonyl)phenyl]methylsulfanyl]benzoic acid

Systemtic Name: 3-(phenylmethyl)-5-[[2-(trifluoromethylsulfonyl)phenyl]methylsulfanyl]benzoic acid Openeye Name: 3-benzyl-5-[[2-(trifluoromethylsulfonyl)phenyl]methylsulfanyl]benzoic acid CAS Name: 3-(phenylmethyl)-5-[[2-(trifluoromethylsulfonyl)phenyl]methylthio]benzoic acid IUPAC Name: 3-benzyl-5-[[2-(trifluoromethylsulfonyl)phenyl]methylsulfanyl]benzoic acid Traditional Name: 3-benzyl-5-[(2-triflylbenzyl)thio]benzoic acid Formula: C22H17F3O4S2 MolecularWeight: 466.49319

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC2=CC(=CC(=C2)C(=O)O)SCC3=CC=CC=C3S(=O)(=O)C(F)(F)F

Isomeric SMILES

C1=CC=C(C=C1)CC2=CC(=CC(=C2)C(=O)O)SCC3=CC=CC=C3S(=O)(=O)C(F)(F)F

InChI

InChI=1S/C22H17F3O4S2/c23-22(24,25)31(28,29)20-9-5-4-8-17(20)14-30-19-12-16(11-18(13-19)21(26)27)10-15-6-2-1-3-7-15/h1-9,11-13H,10,14H2,(H,26,27)