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4-Phenyl-3-(p-tolylsulfonyl)butanoic acid

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

4-Phenyl-3-(p-tolylsulfonyl)butanoic acid
SpectraBase Compound ID Lih4a3dMl84
InChI InChI=1S/C17H18O4S/c1-13-7-9-15(10-8-13)22(20,21)16(12-17(18)19)11-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,18,19)
InChIKey PXHSRHNNHBNMCY-UHFFFAOYSA-N
Mol Weight 318.39 g/mol
Molecular Formula C17H18O4S
Exact Mass 318.09258 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID HdnDUF5MyV4
Name 4-Phenyl-3-(p-tolylsulfonyl)butanoic acid
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 318.092580230 u
Formula C17H18O4S
InChI InChI=1S/C17H18O4S/c1-13-7-9-15(10-8-13)22(20,21)16(12-17(18)19)11-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,18,19)
InChIKey PXHSRHNNHBNMCY-UHFFFAOYSA-N
Molecular Weight 318.387 g/mol
SMILES C(S(C=1C=CC(=CC1)C)(=O)=O)(CC(=O)O)CC=1C=CC=CC1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.933387