Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C6H8O3S2/c1-5-3-4-6(10-5)11(7,8)9-2/h3-4H,1-2H3
SMILES COS(=O)(=O)c1ccc(s1)C
InChI Key DMKKCMMNNCZHET-UHFFFAOYSA-N
Exact Mass 192.256 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/DMKKCMMNNCZHET-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/DMKKCMMNNCZHET-UHFFFAOYSA-N/CHMO0000593
Version
Author Georg Manolikakes
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-12-17
Related Molecule
  • methyl 5-methylthiophene-2-sulfonate
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    Date : 2024-10-29

    Starting time : 11:35:33 UTC

    Creator : Po-Chung Chien

    label : PCC-812

    id : 148060

    Solvent used for referencing : CDCl3

    temperature : 295.8372 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : spect

    Name : Parameter file, TOPSPIN Version 3.0

    Version : Parameter file, TOPSPIN Version 3.0

    Data-Source Molecule ID Data-Source
    SCHEMBL12440887 SureChEMBL
    58352204 PubChem
    The data in this table is sourced from UniChem at EBI.