3-methyl-4-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanoylamino]benzoic acid

Systemtic Name: 3-methyl-4-[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanoylamino]benzoic acid Openeye Name: 3-methyl-4-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetyl]amino]benzoic acid CAS Name: 3-methyl-4-[[2-[[2-nitro-4-(trifluoromethyl)phenyl]thio]-1-oxoethyl]amino]benzoic acid IUPAC Name: 3-methyl-4-[[2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetyl]amino]benzoic acid Traditional Name: 3-methyl-4-[[2-[[2-nitro-4-(trifluoromethyl)phenyl]thio]acetyl]amino]benzoic acid Formula: C17H13F3N2O5S MolecularWeight: 414.35573

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C(=O)O)NC(=O)CSC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=CC(=C1)C(=O)O)NC(=O)CSC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C17H13F3N2O5S/c1-9-6-10(16(24)25)2-4-12(9)21-15(23)8-28-14-5-3-11(17(18,19)20)7-13(14)22(26)27/h2-7H,8H2,1H3,(H,21,23)(H,24,25)