Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C12H9F3O3S2/c13-12(14,15)8-18-20(16,17)11-7-6-10(19-11)9-4-2-1-3-5-9/h1-7H,8H2
SMILES FC(COS(=O)(=O)c1ccc(s1)c1ccccc1)(F)F
InChI Key CMMFULGSOIFRBW-UHFFFAOYSA-N
Exact Mass 322.323 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/CMMFULGSOIFRBW-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/CMMFULGSOIFRBW-UHFFFAOYSA-N/CHMO0000595
Version
Author Georg Manolikakes
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-12-17
Related Molecule
  • nfdi4chem-mol6185 (Unknown Molecule)
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Date : 2024-11-14

    Start time : 15:00:49 UTC

    Creator : Po-Chung Chien

    Label : PCC-867

    ID : 148115

    Solvent : CDCl3

    Temperature : 296.834 K K

    Puls programme : zgpg30

    Number of scans : 128

    Instrument : spect

    Name : Parameter file, TOPSPIN Version 3.0

    Version : Parameter file, TOPSPIN Version 3.0

    Data-Source Molecule ID Data-Source
    177807896 pubchem
    The data in this table is sourced from UniChem at EBI.