Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
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

Metadata Information

Field Value
DOI 10.14272/MGYLWTAGXDCTHB-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/MGYLWTAGXDCTHB-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 : 2025-07-04

Start time : 01:01:58 UTC

Creator : José Carlos Ferreira da Cunha

Label : JFC-156

ID : 149560

Solvent : CDCl3

Temperature : 298.1507 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
1188309 surechembl
58128537 pubchem
Molport-036-365-452 molport
The data in this table is sourced from UniChem at EBI.