3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylbenzoic acid

Systemtic Name: 3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylbenzoic acid Openeye Name: 3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylbenzoic acid CAS Name: 3-[[4-[2-nitro-4-(trifluoromethyl)phenyl]-1-piperazinyl]sulfonyl]benzoic acid IUPAC Name: 3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylbenzoic acid Traditional Name: 3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazino]sulfonylbenzoic acid Formula: C18H16F3N3O6S MolecularWeight: 459.39635

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-])S(=O)(=O)C3=CC=CC(=C3)C(=O)O

Isomeric SMILES

C1CN(CCN1C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-])S(=O)(=O)C3=CC=CC(=C3)C(=O)O

InChI

InChI=1S/C18H16F3N3O6S/c19-18(20,21)13-4-5-15(16(11-13)24(27)28)22-6-8-23(9-7-22)31(29,30)14-3-1-2-12(10-14)17(25)26/h1-5,10-11H,6-9H2,(H,25,26)