Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C7H4ClF3O2S/c8-14(12,13)6-3-1-5(2-4-6)7(9,10)11/h1-4H
SMILES FC(c1ccc(cc1)S(=O)(=O)Cl)(F)F
InChI Key OZDCZHDOIBUGAJ-UHFFFAOYSA-N
Molecular Formula C7H4ClF3O2S
Exact Mass 244.619 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/OZDCZHDOIBUGAJ-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/OZDCZHDOIBUGAJ-UHFFFAOYSA-N/CHMO0000593
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-07
Related Molecule
  • 4-(trifluoromethyl)benzenesulfonyl chloride
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    title : SG-CCP-3757

    date : 20240718

    starting time : 16.27 h

    label : SGV-3455

    id : 119458

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    title : SG-CCP-3757

    date : 20240718

    starting time : 17.15 h

    label : SGV-3455

    id : 119458

    Solvent : DMSO

    temperature : 300.0 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    61336 surechembl
    2777399 pubchem
    Molport-000-146-853 molport
    The data in this table is sourced from UniChem at EBI.