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)6-3-1-5(8)2-4-6/h1-4H
SMILES Fc1ccc(cc1)S(=O)(=O)Cl
InChI Key BFXHJFKKRGVUMU-UHFFFAOYSA-N
Molecular Formula C6H4ClFO2S
Exact Mass 194.611 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/BFXHJFKKRGVUMU-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/BFXHJFKKRGVUMU-UHFFFAOYSA-N/CHMO0000595
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-07
Related Molecule
  • 4-fluorobenzenesulfonyl chloride
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : SG-CCP-3756

    Date : 20240719

    Start time : 7.10 h

    Label : SGV-3453

    ID : 119456

    Solvent : DMSO

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : spect

    Title : SG-CCP-3756

    Date : 20240719

    Start time : 15.27 h

    Label : SGV-3453

    ID : 119456

    Solvent : chloroform-D1 (CDCl3)

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : spect

    Data-Source Molecule ID Data-Source
    20208251 NMRShiftDB
    511688 eMolecules
    14748597 PubChem: Thomson Pharma
    SCHEMBL17242 SureChEMBL
    349-88-2 ACToR
    J33G Nikkaji
    ZINC000095736303 ZINC
    DTXSID3059846 EPA CompTox Dashboard
    CB2233466 ChemicalBook
    9588 PubChem
    MCULE-9745785848 Mcule
    The data in this table is sourced from UniChem at EBI.