Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

InChI	InChI=1S/C17H18ClNO5S2/c1-23-17(20)16(12-5-3-4-6-13(12)18)19-8-7-14-11(10-19)9-15(25-14)26(21,22)24-2/h3-6,9,16H,7-8,10H2,1-2H3
SMILES	COC(=O)C(c1ccccc1Cl)N1CCc2c(C1)cc(s2)S(=O)(=O)OC
InChI Key	XCKWWALVFFHKQE-UHFFFAOYSA-N
Exact Mass	415.912 g/mol

Data and Resources

• 13C nuclear magnetic resonance spectroscopy (13C NMR)HTML
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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/XCKWWALVFFHKQE-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/XCKWWALVFFHKQE-UHFFFAOYSA-N/CHMO0000595
Version
Author	Georg Manolikakes
Maintainer	Chemotion Repository
Language	english
MetadataPublished	2025-12-17
Related Molecule

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Date : 2025-07-12 Start time : 02:23:23 UTC Creator : Po-Chung Chien Label : PCC-971 ID : 148219 Solvent : CDCl3 Temperature : 296.804 K K Puls programme : zgpg30 Number of scans : 1024 Instrument : spect Name : Parameter file, TOPSPIN Version 3.0 Version : Parameter file, TOPSPIN Version 3.0

Data-Source Molecule ID	Data-Source
177807904	pubchem
The data in this table is sourced from UniChem at EBI.