Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C6H8O4S2/c1-9-5-3-4-6(11-5)12(7,8)10-2/h3-4H,1-2H3
SMILES COc1ccc(s1)S(=O)(=O)OC
InChI Key UJCGNKLVRQYSIX-UHFFFAOYSA-N
Exact Mass 208.255 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/UJCGNKLVRQYSIX-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/UJCGNKLVRQYSIX-UHFFFAOYSA-N/CHMO0000595
Version
Author Georg Manolikakes
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-12-17
Related Molecule
  • nfdi4chem-mol9921 (Unknown Molecule)
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Date : 2024-06-14

    Start time : 05:42:06 UTC

    Creator : Po-Chung Chien

    Label : PCC-755

    ID : 148003

    Solvent : CDCl3

    Temperature : 296.7876 K K

    Puls programme : zgpg30

    Number of scans : 512

    Instrument : spect

    Name : Parameter file, TOPSPIN Version 3.0

    Version : Parameter file, TOPSPIN Version 3.0

    Data-Source Molecule ID Data-Source
    177807897 pubchem
    The data in this table is sourced from UniChem at EBI.