2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanylethanoic acid

Systemtic Name: 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanylethanoic acid Openeye Name: 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanylacetic acid CAS Name: 2-[[2,6-dinitro-4-(trifluoromethyl)phenyl]thio]acetic acid IUPAC Name: 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfanylacetic acid Traditional Name: 2-[[2,6-dinitro-4-(trifluoromethyl)phenyl]thio]acetic acid Formula: C9H5F3N2O6S MolecularWeight: 326.20601

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C9H5F3N2O6S/c10-9(11,12)4-1-5(13(17)18)8(21-3-7(15)16)6(2-4)14(19)20/h1-2H,3H2,(H,15,16)