Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C7H7ClO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,1H3
SMILES Clc1ccc(cc1)S(=O)(=O)C
InChI Key LMCOQDVJBWVNNI-UHFFFAOYSA-N
Exact Mass 190.647 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/LMCOQDVJBWVNNI-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/LMCOQDVJBWVNNI-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 : 08:18:13 UTC

Creator : José da Cunha

Label : JFC-320

ID : 362237

Solvent : CDCl3

Temperature : 298.149 K K

Puls programme : zgpg30

Number of scans : 780

Instrument : spect

Name : Parameter file, TOPSPIN Version 3.2

Data-Source Molecule ID Data-Source
CHEMBL1863623 chembl
265232 surechembl
7395 pubchem
ZZZDQA CCDC
BSP7WNI0XX fdasrs
Molport-000-674-709 molport
The data in this table is sourced from UniChem at EBI.