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3-Phenyl-4-(toluene-4-sulfonylamino)-butyric acid

View entire compound with spectra: 1 NMR, and 1 MS (GC)

3-Phenyl-4-(toluene-4-sulfonylamino)-butyric acid
SpectraBase Compound ID 1MT3tB35gFM
InChI InChI=1S/C17H19NO4S/c1-13-7-9-16(10-8-13)23(21,22)18-12-15(11-17(19)20)14-5-3-2-4-6-14/h2-10,15,18H,11-12H2,1H3,(H,19,20)
InChIKey DHRRCYAVDBAGPN-UHFFFAOYSA-N
Mol Weight 333.4 g/mol
Molecular Formula C17H19NO4S
Exact Mass 333.103479 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CFuSPAIImoS
Name 3-Phenyl-4-(toluene-4-sulfonylamino)-butyric acid
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 333.103479266 u
Formula C17H19NO4S
InChI InChI=1S/C17H19NO4S/c1-13-7-9-16(10-8-13)23(21,22)18-12-15(11-17(19)20)14-5-3-2-4-6-14/h2-10,15,18H,11-12H2,1H3,(H,19,20)
InChIKey DHRRCYAVDBAGPN-UHFFFAOYSA-N
Molecular Weight 333.402 g/mol
SMILES C1=CC=C(C=C1)C(CC(=O)O)CNS(C1=CC=C(C)C=C1)(=O)=O