Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C12H14O3S/c1-15-10-2-4-11(5-3-10)16(13,14)12-6-9(7-12)8-12/h2-5,9H,6-8H2,1H3
SMILES COc1ccc(cc1)S(=O)(=O)C12CC(C1)C2
InChI Key GMFHWPBZPSAKPQ-UHFFFAOYSA-N
Molecular Formula C12H14O3S
Exact Mass 238.303 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/GMFHWPBZPSAKPQ-UHFFFAOYSA-N/CHMO0000595.1
License URL
Source https://www.chemotion-repository.net/inchikey/GMFHWPBZPSAKPQ-UHFFFAOYSA-N/CHMO0000595.1
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 : 04:55:44 UTC

Creator : José Carlos Ferreira da Cunha

Label : JFC-161

ID : 149565

Solvent : CDCl3

Temperature : 298.1488 K K

Puls programme : zgpg30

Number of scans : 2048

Instrument : spect

Name : Parameter file, TOPSPIN Version 3.2

Version : Parameter file, TOPSPIN Version 3.2

Data-Source Molecule ID Data-Source
145926357 pubchem
The data in this table is sourced from UniChem at EBI.