methyl 2-[2,4-dinitro-3-(propylamino)-6-(trifluoromethyl)phenyl]sulfanylethanoate

Systemtic Name: methyl 2-[2,4-dinitro-3-(propylamino)-6-(trifluoromethyl)phenyl]sulfanylethanoate Openeye Name: methyl 2-[2,4-dinitro-3-(propylamino)-6-(trifluoromethyl)phenyl]sulfanylacetate CAS Name: 2-[[2,4-dinitro-3-(propylamino)-6-(trifluoromethyl)phenyl]thio]acetic acid methyl ester IUPAC Name: methyl 2-[2,4-dinitro-3-(propylamino)-6-(trifluoromethyl)phenyl]sulfanylacetate Traditional Name: 2-[[2,4-dinitro-3-(propylamino)-6-(trifluoromethyl)phenyl]thio]acetic acid methyl ester Formula: C13H14F3N3O6S MolecularWeight: 397.32697

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Descriptors Computed from Structure

Canonical SMILES:

CCCNC1=C(C=C(C(=C1[N+](=O)[O-])SCC(=O)OC)C(F)(F)F)[N+](=O)[O-]

Isomeric SMILES

CCCNC1=C(C=C(C(=C1[N+](=O)[O-])SCC(=O)OC)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C13H14F3N3O6S/c1-3-4-17-10-8(18(21)22)5-7(13(14,15)16)12(11(10)19(23)24)26-6-9(20)25-2/h5,17H,3-4,6H2,1-2H3