Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

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
Molecular Formula C6H4ClFO2S
Exact Mass 194.611 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/OKYSUJVCDXZGKE-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/OKYSUJVCDXZGKE-UHFFFAOYSA-N/CHMO0000595
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-07
Related Molecule
  • 3-fluorobenzenesulfonyl chloride
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : SG-CCP-3755

    Date : 20240722

    Start time : 12.06 h

    Label : CCP-3573

    ID : 317097

    Solvent : DMSO

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 512

    Instrument : spect

    Title : SG-CCP-3755

    Date : 20240722

    Start time : 12.44 h

    Label : CCP-3573

    ID : 317097

    Solvent : chloroform-D1 (CDCl3)

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 512

    Instrument : spect

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