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

Systemtic Name: 3-methyl-4-[[3-(trifluoromethylsulfonyl)phenyl]methylsulfanyl]benzoic acid Openeye Name: 3-methyl-4-[[3-(trifluoromethylsulfonyl)phenyl]methylsulfanyl]benzoic acid CAS Name: 3-methyl-4-[[3-(trifluoromethylsulfonyl)phenyl]methylthio]benzoic acid IUPAC Name: 3-methyl-4-[[3-(trifluoromethylsulfonyl)phenyl]methylsulfanyl]benzoic acid Traditional Name: 3-methyl-4-[(3-triflylbenzyl)thio]benzoic acid Formula: C16H13F3O4S2 MolecularWeight: 390.39723

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C(=O)O)SCC2=CC(=CC=C2)S(=O)(=O)C(F)(F)F

Isomeric SMILES

CC1=C(C=CC(=C1)C(=O)O)SCC2=CC(=CC=C2)S(=O)(=O)C(F)(F)F

InChI

InChI=1S/C16H13F3O4S2/c1-10-7-12(15(20)21)5-6-14(10)24-9-11-3-2-4-13(8-11)25(22,23)16(17,18)19/h2-8H,9H2,1H3,(H,20,21)