Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C11H12O3S/c1-3-4-9-14-15(12,13)11-7-5-10(2)6-8-11/h1,5-8H,4,9H2,2H3
SMILES C#CCCOS(=O)(=O)c1ccc(cc1)C
InChI Key STOASOOVVADOKH-UHFFFAOYSA-N
Molecular Formula C11H12O3S
Exact Mass 224.276 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/STOASOOVVADOKH-UHFFFAOYSA-N/CHMO0000630
License URL
Source https://www.chemotion-repository.net/inchikey/STOASOOVVADOKH-UHFFFAOYSA-N/CHMO0000630
Version
Author Laura Holzhauer
Maintainer Chemotion Repository
Language english
MetadataPublished 2022-02-11
Related Molecule
  • but-3-ynyl 4-methylbenzenesulfonate
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    312901 surechembl
    272020 pubchem
    PD171440 probes_and_drugs
    DTXSID30297461 comptox
    Molport-000-152-664 molport
    The data in this table is sourced from UniChem at EBI.