Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C11H16O5S/c1-10-2-4-11(5-3-10)17(13,14)16-9-8-15-7-6-12/h2-5,12H,6-9H2,1H3
SMILES OCCOCCOS(=O)(=O)c1ccc(cc1)C
InChI Key KLDLLRZCWYKJBD-UHFFFAOYSA-N
Molecular Formula C11H16O5S
Exact Mass 260.307 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/KLDLLRZCWYKJBD-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/KLDLLRZCWYKJBD-UHFFFAOYSA-N/IR
Version
Author Sylvain Grosjean
Maintainer Chemotion Repository
Language english
MetadataPublished 2014-05-27
Related Molecule
  • 2-(2-hydroxyethoxy)ethyl 4-methylbenzenesulfonate
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    16339162 PubChem: Thomson Pharma
    SCHEMBL564403 SureChEMBL
    11253971 PubChem
    DTXSID70460253 EPA CompTox Dashboard
    HY-W090623 MedChemExpress
    ZINC000034429372 ZINC
    CB62648165 ChemicalBook
    J1.594.576A Nikkaji
    The data in this table is sourced from UniChem at EBI.