3-(phenylmethyl)-5-[[3-(trifluoromethylsulfonyl)phenyl]methylsulfanyl]benzoic acid; (sulfinoamino)benzene

Systemtic Name: 3-(phenylmethyl)-5-[[3-(trifluoromethylsulfonyl)phenyl]methylsulfanyl]benzoic acid; (sulfinoamino)benzene Openeye Name: 3-benzyl-5-[[3-(trifluoromethylsulfonyl)phenyl]methylsulfanyl]benzoic acid; (sulfinoamino)benzene CAS Name: 3-(phenylmethyl)-5-[[3-(trifluoromethylsulfonyl)phenyl]methylthio]benzoic acid; (sulfinoamino)benzene IUPAC Name: 3-benzyl-5-[[3-(trifluoromethylsulfonyl)phenyl]methylsulfanyl]benzoic acid; (sulfinoamino)benzene Traditional Name: 3-benzyl-5-[(3-triflylbenzyl)thio]benzoic acid; (sulfinoamino)benzene Formula: C28H24F3NO6S3 MolecularWeight: 623.68347

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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=C3)S(=O)(=O)C(F)(F)F.C1=CC=C(C=C1)NS(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CC2=CC(=CC(=C2)C(=O)O)SCC3=CC(=CC=C3)S(=O)(=O)C(F)(F)F.C1=CC=C(C=C1)NS(=O)O

InChI

InChI=1S/C22H17F3O4S2.C6H7NO2S/c23-22(24,25)31(28,29)20-8-4-7-16(12-20)14-30-19-11-17(10-18(13-19)21(26)27)9-15-5-2-1-3-6-15;8-10(9)7-6-4-2-1-3-5-6/h1-8,10-13H,9,14H2,(H,26,27);1-5,7H,(H,8,9)