Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)
SMILES O=C1NS(=O)(=O)c2c1cccc2
InChI Key CVHZOJJKTDOEJC-UHFFFAOYSA-N
Molecular Formula C7H5NO3S
Exact Mass 183.185 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/CVHZOJJKTDOEJC-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/CVHZOJJKTDOEJC-UHFFFAOYSA-N/CHMO0000593
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-07-09
Related Molecule
  • 1,1-dioxo-1,2-benzothiazol-3-one
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    date : 2025-05-22

    starting time : 14:30:02 UTC

    creator : Simone Gräßle

    label : CCP-3705

    id : 369526

    Solvent : DMSO

    temperature : 297.996414052075 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    DB12418 drugbank
    CHEBI:32111 chebi
    LSA rcsb_pdb
    CHEMBL310671 chembl
    176171 surechembl
    29358404 surechembl
    3816 surechembl
    7361433 surechembl
    173000350 pubchem
    5143 pubchem
    FST467XS7D fdasrs
    5432 gtopdb
    PD001485 probes_and_drugs
    SCCHRN CCDC
    117807 brenda
    165534 brenda
    5825 brenda
    HMDB0029723 hmdb
    Molport-000-881-701 molport
    29278 bindingdb
    The data in this table is sourced from UniChem at EBI.