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

Systemtic Name: methyl 2-[2,4-dinitro-3-(pentylamino)-6-(trifluoromethyl)phenyl]sulfanylethanoate Openeye Name: methyl 2-[2,4-dinitro-3-(pentylamino)-6-(trifluoromethyl)phenyl]sulfanylacetate CAS Name: 2-[[2,4-dinitro-3-(pentylamino)-6-(trifluoromethyl)phenyl]thio]acetic acid methyl ester IUPAC Name: methyl 2-[2,4-dinitro-3-(pentylamino)-6-(trifluoromethyl)phenyl]sulfanylacetate Traditional Name: 2-[[3-(amylamino)-2,4-dinitro-6-(trifluoromethyl)phenyl]thio]acetic acid methyl ester Formula: C15H18F3N3O6S MolecularWeight: 425.38013

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCNC1=C(C=C(C(=C1[N+](=O)[O-])SCC(=O)OC)C(F)(F)F)[N+](=O)[O-]

Isomeric SMILES

CCCCCNC1=C(C=C(C(=C1[N+](=O)[O-])SCC(=O)OC)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C15H18F3N3O6S/c1-3-4-5-6-19-12-10(20(23)24)7-9(15(16,17)18)14(13(12)21(25)26)28-8-11(22)27-2/h7,19H,3-6,8H2,1-2H3