3-[(4-nitrophenyl)methylsulfanyl]-5-(trifluoromethylsulfonyl)benzoic acid

Systemtic Name: 3-[(4-nitrophenyl)methylsulfanyl]-5-(trifluoromethylsulfonyl)benzoic acid Openeye Name: 3-[(4-nitrophenyl)methylsulfanyl]-5-(trifluoromethylsulfonyl)benzoic acid CAS Name: 3-[(4-nitrophenyl)methylthio]-5-(trifluoromethylsulfonyl)benzoic acid IUPAC Name: 3-[(4-nitrophenyl)methylsulfanyl]-5-(trifluoromethylsulfonyl)benzoic acid Traditional Name: 3-[(4-nitrobenzyl)thio]-5-triflyl-benzoic acid Formula: C15H10F3NO6S2 MolecularWeight: 421.36821

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CSC2=CC(=CC(=C2)C(=O)O)S(=O)(=O)C(F)(F)F)[N+](=O)[O-]

Isomeric SMILES

C1=CC(=CC=C1CSC2=CC(=CC(=C2)C(=O)O)S(=O)(=O)C(F)(F)F)[N+](=O)[O-]

InChI

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