1-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid

Systemtic Name: 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid Openeye Name: 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid CAS Name: 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfonyl-3-piperidinecarboxylic acid IUPAC Name: 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid Traditional Name: 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfonylnipecotic acid Formula: C13H12F3N3O8S MolecularWeight: 427.30989

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CN(C1)S(=O)(=O)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])C(=O)O

Isomeric SMILES

C1CC(CN(C1)S(=O)(=O)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C13H12F3N3O8S/c14-13(15,16)8-4-9(18(22)23)11(10(5-8)19(24)25)28(26,27)17-3-1-2-7(6-17)12(20)21/h4-5,7H,1-3,6H2,(H,20,21)