Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H 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/CHMO0000593.1
License URL
Source https://www.chemotion-repository.net/inchikey/GMFHWPBZPSAKPQ-UHFFFAOYSA-N/CHMO0000593.1
Version
Author José Carlos Ferreira da Cunha
Maintainer Chemotion Repository
Language english
MetadataPublished 2026-01-20
Related Molecule
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
Date : 2025-07-04

Starting time : 01:06:30 UTC

Creator : José Carlos Ferreira da Cunha

label : JFC-161

id : 149565

Solvent used for referencing : CDCl3

temperature : 298.1489 K

PULPROG : zg30

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
145926357 pubchem
The data in this table is sourced from UniChem at EBI.