Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C9H10O2S/c10-12(11,9-6-7-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2
SMILES O=S(=O)(c1ccccc1)C1CC1
InChI Key ASCDEFWCUMHIMI-UHFFFAOYSA-N
Exact Mass 182.239 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ASCDEFWCUMHIMI-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/ASCDEFWCUMHIMI-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 : 2025-04-08

Start time : 15:38:51 UTC

Creator : José Carlos Ferreira da Cunha

Label : JFC-132

ID : 149536

Solvent : CDCl3

Temperature : 298.1531 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
CHEMBL528692 chembl
2048495 surechembl
11309899 pubchem
The data in this table is sourced from UniChem at EBI.