Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

molecular Image
InChI InChI=1S/C8H10O3S/c1-11-7-3-5-8(6-4-7)12(2,9)10/h3-6H,1-2H3
SMILES COc1ccc(cc1)S(=O)(=O)C
InChI Key KAZUCVUGWMQGMC-UHFFFAOYSA-N
Exact Mass 186.228 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/KAZUCVUGWMQGMC-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/KAZUCVUGWMQGMC-UHFFFAOYSA-N/CHMO0000595
Version
Author José Carlos Ferreira da Cunha
Maintainer Chemotion Repository
Language english
MetadataPublished 2026-01-20
Related Molecule
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Date : 2025-07-03

Start time : 20:13:07 UTC

Creator : José Carlos Ferreira da Cunha

Label : JFC-200

ID : 149604

Solvent : CDCl3

Temperature : 298.151 K K

Puls programme : zgpg30

Number of scans : 3000

Instrument : spect

Name : Parameter file, TOPSPIN Version 3.2

Version : Parameter file, TOPSPIN Version 3.2

Data-Source Molecule ID Data-Source
280156 surechembl
137966 pubchem
TARCUK CCDC
Molport-000-156-948 molport
The data in this table is sourced from UniChem at EBI.