Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C6H4ClFO2S/c7-11(9,10)6-3-1-2-5(8)4-6/h1-4H
SMILES Fc1cccc(c1)S(=O)(=O)Cl
InChI Key OKYSUJVCDXZGKE-UHFFFAOYSA-N
Exact Mass 194.611 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/OKYSUJVCDXZGKE-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/OKYSUJVCDXZGKE-UHFFFAOYSA-N/CHMO0000593
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:23:28.559152
MetadataModified 2024-09-23T09:25:59.731971
MetadataPublished 2024-08-07
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
temperature : 300.0 K

PULPROG : zg30

number of scans : 16 scans

title : SG-CCP-3755

date : 20240722

starting time : 9.54 h

instrument : spect

label : CCP-3573

id : 317097

Solvent : chloroform-D1 (CDCl3)

temperature : 300.0 K

PULPROG : zg30

number of scans : 16 scans

title : SG-CCP-3755

date : 20240722

starting time : 9.48 h

instrument : spect

label : CCP-3573

id : 317097

Solvent : DMSO

Data-Source Molecule ID Data-Source
MCULE-6146966046 Mcule
2734258 PubChem
518080 eMolecules
16448022 PubChem: Thomson Pharma
SCHEMBL67448 SureChEMBL
701-27-9 ACToR
ZINC000059796721 ZINC
CB6735089 ChemicalBook
DTXSID00370179 EPA CompTox Dashboard
J1.580.424F Nikkaji
MolPort-000-146-973 MolPort
The data in this table is sourced from UniChem at EBI.