2-(1-methylsulfanylpropan-2-ylcarbamoyl)-3-(trifluoromethylsulfonyloxy)benzoic acid

Systemtic Name: 2-(1-methylsulfanylpropan-2-ylcarbamoyl)-3-(trifluoromethylsulfonyloxy)benzoic acid Openeye Name: 2-[(1-methyl-2-methylsulfanyl-ethyl)carbamoyl]-3-(trifluoromethylsulfonyloxy)benzoic acid CAS Name: 2-[[1-(methylthio)propan-2-ylamino]-oxomethyl]-3-(trifluoromethylsulfonyloxy)benzoic acid IUPAC Name: 2-(1-methylsulfanylpropan-2-ylcarbamoyl)-3-(trifluoromethylsulfonyloxy)benzoic acid Traditional Name: 2-[[1-methyl-2-(methylthio)ethyl]carbamoyl]-3-triflyloxy-benzoic acid Formula: C13H14F3NO6S2 MolecularWeight: 401.37857

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Descriptors Computed from Structure

Canonical SMILES:

CC(CSC)NC(=O)C1=C(C=CC=C1OS(=O)(=O)C(F)(F)F)C(=O)O

Isomeric SMILES

CC(CSC)NC(=O)C1=C(C=CC=C1OS(=O)(=O)C(F)(F)F)C(=O)O

InChI

InChI=1S/C13H14F3NO6S2/c1-7(6-24-2)17-11(18)10-8(12(19)20)4-3-5-9(10)23-25(21,22)13(14,15)16/h3-5,7H,6H2,1-2H3,(H,17,18)(H,19,20)