Dataset

infrared absorption spectroscopy (IR)

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

Chemical Info

molecular Image
InChI InChI=1S/C21H26O12S/c1-11-6-8-16(9-7-11)34(26,27)28-10-17-18(29-12(2)22)19(30-13(3)23)20(31-14(4)24)21(33-17)32-15(5)25/h6-9,17-21H,10H2,1-5H3/t17?,18-,19+,20?,21+/m1/s1
SMILES Cc1ccc(cc1)S(=O)(=O)OCC1O[C@H](OC(=O)C)C([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI Key IWKNNNHECVVJTH-JRXKHZKBSA-N
Molecular Formula C21H26O12S
Exact Mass 502.489 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/IWKNNNHECVVJTH-JRXKHZKBSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/IWKNNNHECVVJTH-JRXKHZKBSA-N/IR
Version
Author Yu-Chieh Huang
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T01:28:20.998341
MetadataModified 2024-09-07T15:39:36.343423
MetadataPublished 2019-06-27
Related Molecule
Field Value
Measurement Technique infrared absorption spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
138453705 PubChem
The data in this table is sourced from UniChem at EBI.