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

Systemtic Name: 2-[(3-methylphenyl)methylsulfanyl]-5-(trifluoromethylsulfonyl)benzoic acid Openeye Name: 2-(m-tolylmethylsulfanyl)-5-(trifluoromethylsulfonyl)benzoic acid CAS Name: 2-[(3-methylphenyl)methylthio]-5-(trifluoromethylsulfonyl)benzoic acid IUPAC Name: 2-[(3-methylphenyl)methylsulfanyl]-5-(trifluoromethylsulfonyl)benzoic acid Traditional Name: 2-[(3-methylbenzyl)thio]-5-triflyl-benzoic acid Formula: C16H13F3O4S2 MolecularWeight: 390.39723

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CSC2=C(C=C(C=C2)S(=O)(=O)C(F)(F)F)C(=O)O

Isomeric SMILES

CC1=CC(=CC=C1)CSC2=C(C=C(C=C2)S(=O)(=O)C(F)(F)F)C(=O)O

InChI

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