Dataset

1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

Chemical Information

InChI	InChI=1S/C10H12O3S/c1-13-8-2-4-9(5-3-8)14(11,12)10-6-7-10/h2-5,10H,6-7H2,1H3
SMILES	COc1ccc(cc1)S(=O)(=O)C1CC1
InChI Key	MGYLWTAGXDCTHB-UHFFFAOYSA-N
Exact Mass	212.265 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/MGYLWTAGXDCTHB-UHFFFAOYSA-N/CHMO0001146
License URL
Source	https://www.chemotion-repository.net/inchikey/MGYLWTAGXDCTHB-UHFFFAOYSA-N/CHMO0001146
Version
Author	José Carlos Ferreira da Cunha
Maintainer	Chemotion Repository
Language	english
MetadataPublished	2026-01-20
Related Molecule

Field	Value
Measurement Technique	1H–13C heteronuclear single quantum coherence
Measurement Variables	Date : 2025-07-03 Starting time : 20:19:32 UTC Creator : José Carlos Ferreira da Cunha label : JFC-156 id : 149560 Solvent used for referencing : CDCl3 temperature : 298.1485 K PULPROG : hsqcetgp number of scans : 16 scans instrument : spect Name : Parameter file, TOPSPIN Version 3.2 Version : Parameter file, TOPSPIN Version 3.2

Data-Source Molecule ID	Data-Source
1188309	surechembl
58128537	pubchem
Molport-036-365-452	molport
The data in this table is sourced from UniChem at EBI.