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

Systemtic Name: 4-(phenylmethyl)-3-[[2-(trifluoromethylsulfonyl)phenyl]methylsulfanyl]benzoic acid Openeye Name: 4-benzyl-3-[[2-(trifluoromethylsulfonyl)phenyl]methylsulfanyl]benzoic acid CAS Name: 4-(phenylmethyl)-3-[[2-(trifluoromethylsulfonyl)phenyl]methylthio]benzoic acid IUPAC Name: 4-benzyl-3-[[2-(trifluoromethylsulfonyl)phenyl]methylsulfanyl]benzoic acid Traditional Name: 4-benzyl-3-[(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=C(C=C(C=C2)C(=O)O)SCC3=CC=CC=C3S(=O)(=O)C(F)(F)F

Isomeric SMILES

C1=CC=C(C=C1)CC2=C(C=C(C=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)20-9-5-4-8-18(20)14-30-19-13-17(21(26)27)11-10-16(19)12-15-6-2-1-3-7-15/h1-11,13H,12,14H2,(H,26,27)