Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C17H10F6O4S2/c1-5-7(3-9(28-5)13(24)25)11-12(8-4-10(14(26)27)29-6(8)2)16(20,21)17(22,23)15(11,18)19/h3-4H,1-2H3,(H,24,25)(H,26,27)
SMILES OC(=O)c1cc(c(s1)C)C1=C(c2cc(sc2C)C(=O)O)C(C(C1(F)F)(F)F)(F)F
InChI Key IMOLFLXWIUQUFC-UHFFFAOYSA-N
Molecular Formula C17H10F6O4S2
Exact Mass 456.379 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/IMOLFLXWIUQUFC-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/IMOLFLXWIUQUFC-UHFFFAOYSA-N/IR
Version
Author Stefan Bräse
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T01:23:50.869023
MetadataModified 2024-09-07T15:32:43.595867
MetadataPublished 2019-06-27
Field Value
Measurement Technique infrared absorption spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
SCHEMBL17214366 SureChEMBL
KALFOV CCDC
102076934 PubChem
J1.763.053I Nikkaji
The data in this table is sourced from UniChem at EBI.