Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)

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/CHMO0000599
License URL
Source https://www.chemotion-repository.net/inchikey/CVHZOJJKTDOEJC-UHFFFAOYSA-N/CHMO0000599
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 correlation spectroscopy
    Measurement Variables
    date : 2025-05-23

    starting time : 14:38:52 UTC

    creator : Simone Gräßle

    label : CCP-3705

    id : 369526

    Solvent : DMSO

    temperature : 297.984766464345 K

    PULPROG : cosygpppqf

    number of scans : 1 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
    50075989 bindingdb
    50075997 bindingdb
    50082341 bindingdb
    50082352 bindingdb
    50082364 bindingdb
    50082365 bindingdb
    50082366 bindingdb
    50082367 bindingdb
    50082368 bindingdb
    50082369 bindingdb
    50082381 bindingdb
    50082382 bindingdb
    50098084 bindingdb
    50098156 bindingdb
    50262673 bindingdb
    50302580 bindingdb
    50302620 bindingdb
    50307144 bindingdb
    50307236 bindingdb
    50307473 bindingdb
    50369644 bindingdb
    50369646 bindingdb
    50392027 bindingdb
    50443769 bindingdb
    50444303 bindingdb
    50444306 bindingdb
    50444439 bindingdb
    50463107 bindingdb
    50463141 bindingdb
    50463245 bindingdb
    50463370 bindingdb
    50464023 bindingdb
    50464075 bindingdb
    50467813 bindingdb
    50475254 bindingdb
    50475440 bindingdb
    50589713 bindingdb
    50589725 bindingdb
    50615098 bindingdb
    50615174 bindingdb
    50615226 bindingdb
    50615262 bindingdb
    50615303 bindingdb
    50629784 bindingdb
    50629794 bindingdb
    50654539 bindingdb
    50654583 bindingdb
    50704974 bindingdb
    50705438 bindingdb
    50716419 bindingdb
    50716438 bindingdb
    50716479 bindingdb
    50722583 bindingdb
    50760727 bindingdb
    50760973 bindingdb
    50760975 bindingdb
    50760978 bindingdb
    50770774 bindingdb
    50770777 bindingdb
    50770780 bindingdb
    50770786 bindingdb
    50843685 bindingdb
    50843689 bindingdb
    50849268 bindingdb
    50861599 bindingdb
    50861603 bindingdb
    50861607 bindingdb
    50861648 bindingdb
    50878567 bindingdb
    50878604 bindingdb
    50878641 bindingdb
    50902754 bindingdb
    50902755 bindingdb
    50902756 bindingdb
    50903596 bindingdb
    50903632 bindingdb
    50975988 bindingdb
    50975993 bindingdb
    51046849 bindingdb
    51046889 bindingdb
    51049960 bindingdb
    51049961 bindingdb
    51049968 bindingdb
    51086959 bindingdb
    51098568 bindingdb
    51098571 bindingdb
    51208146 bindingdb
    51208189 bindingdb
    51208194 bindingdb
    51208204 bindingdb
    51214536 bindingdb
    51214564 bindingdb
    51273509 bindingdb
    51273518 bindingdb
    51273532 bindingdb
    51273557 bindingdb
    51273601 bindingdb
    51273605 bindingdb
    51313034 bindingdb
    51313045 bindingdb
    51313091 bindingdb
    51313103 bindingdb
    51313112 bindingdb
    51313134 bindingdb
    51313143 bindingdb
    51313144 bindingdb
    51313149 bindingdb
    51313159 bindingdb
    53364 bindingdb
    53401 bindingdb
    60900 bindingdb
    60908 bindingdb
    Molport-000-881-701 molport
    The data in this table is sourced from UniChem at EBI.