Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C8H9NO4S/c1-13-8(10)6-2-4-7(5-3-6)14(9,11)12/h2-5H,1H3,(H2,9,11,12)
SMILES COC(=O)c1ccc(cc1)S(=O)(=O)N
InChI Key XLOVNJUCAFIANM-UHFFFAOYSA-N
Molecular Formula C8H9NO4S
Exact Mass 215.226 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XLOVNJUCAFIANM-UHFFFAOYSA-N/IR.1
License URL
Source https://www.chemotion-repository.net/inchikey/XLOVNJUCAFIANM-UHFFFAOYSA-N/IR.1
Version
Author Tim Wezeman
Maintainer Chemotion Repository
Language english
MetadataPublished 2014-08-14
Related Molecule
  • methyl 4-sulfamoylbenzoate
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    J286.315D Nikkaji
    ZINC000000106888 ZINC
    DTXSID10177358 EPA CompTox Dashboard
    RZG PDBe
    0OTO8N4C4K FDA SRS
    CHEMBL148763 ChEMBL
    22808-73-7 ACToR
    CB7893892 ChemicalBook
    2320257 eMolecules
    MCULE-3447646038 Mcule
    SCHEMBL1178941 SureChEMBL
    89847 PubChem
    The data in this table is sourced from UniChem at EBI.