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2-(Methylthio)benzoic acid, 2-(pentafluorophenoxy)ethyl ester

View entire compound with spectra: 1 NMR

2-(Methylthio)benzoic acid, 2-(pentafluorophenoxy)ethyl ester
SpectraBase Compound ID Az40BO2fqXQ
InChI InChI=1S/C16H11F5O3S/c1-25-9-5-3-2-4-8(9)16(22)24-7-6-23-15-13(20)11(18)10(17)12(19)14(15)21/h2-5H,6-7H2,1H3
InChIKey QBDCEFDPTWSTPV-UHFFFAOYSA-N
Mol Weight 378.31 g/mol
Molecular Formula C16H11F5O3S
Exact Mass 378.034906 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1HYtuWSCY7E
Name 2-(Methylthio)benzoic acid, 2-(pentafluorophenoxy)ethyl ester
Comments Computed using HOSE algorithm
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Exact Mass 378.034906200 u
Formula C16H11F5O3S
InChI InChI=1S/C16H11F5O3S/c1-25-9-5-3-2-4-8(9)16(22)24-7-6-23-15-13(20)11(18)10(17)12(19)14(15)21/h2-5H,6-7H2,1H3
InChIKey QBDCEFDPTWSTPV-UHFFFAOYSA-N
Molecular Weight 378.313 g/mol
SMILES C1(=CC=CC=C1C(=O)OCCOC=1C(=C(C(=C(C1F)F)F)F)F)SC