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2-({2-oxo-2-[2-(Trifluoromethyl)anilino]ethyl}sulfanyl)benzoic acid

View entire compound with spectra: 2 NMR

2-({2-oxo-2-[2-(Trifluoromethyl)anilino]ethyl}sulfanyl)benzoic acid
SpectraBase Compound ID HUGkuVAvaR7
InChI InChI=1S/C16H12F3NO3S/c17-16(18,19)11-6-2-3-7-12(11)20-14(21)9-24-13-8-4-1-5-10(13)15(22)23/h1-8H,9H2,(H,20,21)(H,22,23)
InChIKey XGOUZDOOJSGOEM-UHFFFAOYSA-N
Mol Weight 355.33 g/mol
Molecular Formula C16H12F3NO3S
Exact Mass 355.048999 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID C9A7iDH9r9
Name 2-({2-oxo-2-[2-(Trifluoromethyl)anilino]ethyl}sulfanyl)benzoic acid
Comments Computed using HOSE algorithm
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Exact Mass 355.048998910 u
Formula C16H12F3NO3S
InChI InChI=1S/C16H12F3NO3S/c17-16(18,19)11-6-2-3-7-12(11)20-14(21)9-24-13-8-4-1-5-10(13)15(22)23/h1-8H,9H2,(H,20,21)(H,22,23)
InChIKey XGOUZDOOJSGOEM-UHFFFAOYSA-N
Molecular Weight 355.331 g/mol
SMILES N(C1=C(C(F)(F)F)C=CC=C1)C(CSC=1C(C(=O)O)=CC=CC1)=O