3-nitro-4-[[2-(trifluoromethylsulfonyl)phenyl]methylsulfanyl]benzoic acid

Systemtic Name: 3-nitro-4-[[2-(trifluoromethylsulfonyl)phenyl]methylsulfanyl]benzoic acid Openeye Name: 3-nitro-4-[[2-(trifluoromethylsulfonyl)phenyl]methylsulfanyl]benzoic acid CAS Name: 3-nitro-4-[[2-(trifluoromethylsulfonyl)phenyl]methylthio]benzoic acid IUPAC Name: 3-nitro-4-[[2-(trifluoromethylsulfonyl)phenyl]methylsulfanyl]benzoic acid Traditional Name: 3-nitro-4-[(2-triflylbenzyl)thio]benzoic acid Formula: C15H10F3NO6S2 MolecularWeight: 421.36821

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)CSC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-])S(=O)(=O)C(F)(F)F

Isomeric SMILES

C1=CC=C(C(=C1)CSC2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-])S(=O)(=O)C(F)(F)F

InChI

InChI=1S/C15H10F3NO6S2/c16-15(17,18)27(24,25)13-4-2-1-3-10(13)8-26-12-6-5-9(14(20)21)7-11(12)19(22)23/h1-7H,8H2,(H,20,21)