Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

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

Chemical Info

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 CHMO:0000593
    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
    SCCHRN CCDC
    J747.663I Nikkaji
    J3.855E Nikkaji
    5432 Guide to Pharmacology
    DTXSID5021251 EPA CompTox Dashboard
    HY-Y0272 MedChemExpress
    SACCHARIN clinicaltrials
    SACCHARIN DailyMed
    SACCHARIN rxnorm
    29278 BindingDB
    CB32485657 ChemicalBook
    C12283 KEGG Ligand
    CHEMBL310671 ChEMBL
    32111 ChEBI
    LSA PDBe
    PD001485 ProbesDrugs
    saccharine solution alone (control) Atlas
    FST467XS7D FDA SRS
    81-07-2 ACToR
    126987-83-5 ACToR
    14748396 PubChem: Thomson Pharma
    5143 PubChem
    478184 eMolecules
    DB12418 DrugBank
    165534 Brenda
    HMDB0029723 Human Metabolome Database
    CB1743735 ChemicalBook
    saccharin DailyMed
    ZINC000002560357 ZINC
    5825 Brenda
    117807 Brenda
    20032280 NMRShiftDB
    MCULE-3632531025 Mcule
    SCHEMBL3816 SureChEMBL
    The data in this table is sourced from UniChem at EBI.