Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Information

InChI	InChI=1S/C14H17NO5S/c1-14(2,3)20-13(16)15-11-8-6-5-7-10(11)9-12(15)21(17,18)19-4/h5-9H,1-4H3
SMILES	COS(=O)(=O)c1cc2c(n1C(=O)OC(C)(C)C)cccc2
InChI Key	VQQOCYBKBUZIEI-UHFFFAOYSA-N
Exact Mass	311.353 g/mol

Data and Resources

• 1H nuclear magnetic resonance spectroscopy (1H NMR)HTML
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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/VQQOCYBKBUZIEI-UHFFFAOYSA-N/CHMO0000593
License URL
Source	https://www.chemotion-repository.net/inchikey/VQQOCYBKBUZIEI-UHFFFAOYSA-N/CHMO0000593
Version
Author	Georg Manolikakes
Maintainer	Chemotion Repository
Language	english
MetadataPublished	2025-12-17
Related Molecule

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	Date : 2024-09-10 Starting time : 13:54:44 UTC Creator : Po-Chung Chien label : PCC-772 id : 148020 Solvent used for referencing : CDCl3 temperature : 294.9726 K PULPROG : zg30 number of scans : 16 scans instrument : spect Name : Parameter file, TOPSPIN Version 3.0 Version : Parameter file, TOPSPIN Version 3.0

Data-Source Molecule ID	Data-Source
177807919	pubchem
The data in this table is sourced from UniChem at EBI.