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2-Hydroxy-5-phthaimido-1,1,1-trifluoropentane p-toluenesulfonate

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2-Hydroxy-5-phthaimido-1,1,1-trifluoropentane p-toluenesulfonate
SpectraBase Compound ID F6fRO1pXmGh
InChI InChI=1S/C20H18F3NO5S/c1-13-8-10-14(11-9-13)30(27,28)29-17(20(21,22)23)7-4-12-24-18(25)15-5-2-3-6-16(15)19(24)26/h2-3,5-6,8-11,17H,4,7,12H2,1H3
InChIKey IWLPKRNSHXEWPJ-UHFFFAOYSA-N
Mol Weight 441.42 g/mol
Molecular Formula C20H18F3NO5S
Exact Mass 441.085778 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JYtgeBFE5fC
Name 2-Hydroxy-5-phthaimido-1,1,1-trifluoropentane p-toluenesulfonate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 441.085778342 u
Formula C20H18F3NO5S
InChI InChI=1S/C20H18F3NO5S/c1-13-8-10-14(11-9-13)30(27,28)29-17(20(21,22)23)7-4-12-24-18(25)15-5-2-3-6-16(15)19(24)26/h2-3,5-6,8-11,17H,4,7,12H2,1H3
InChIKey IWLPKRNSHXEWPJ-UHFFFAOYSA-N
Molecular Weight 441.421 g/mol
SMILES C12=C(C=CC=C2)C(=O)N(C1=O)CCCC(OS(C1=CC=C(C)C=C1)(=O)=O)C(F)(F)F