Dataset

28f[11]

Chemical Information

InChI	InChI=1S/C8H7NO3S/c1-9-8(10)6-4-2-3-5-7(6)13(9,11)12/h2-5H,1H3
SMILES	CN1C(=O)C2=C(C=CC=C2)S1(=O)=O
InChI Key	DDIIAJRLFATEEE-UHFFFAOYSA-N
Exact Mass	197.210 g/mol

Data and Resources

• 28f[11]HTML
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• 13c-nuclear-magneti...

Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p105.s996.d4630
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D4630
Version
Author
Maintainer
Language	english
MetadataPublished
Related Molecule

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['13C'] NMR spectrum by dimensionality : 1 NMR probe : Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP) Temperature : 298.1599 K magnetic field strength : 9.396159066431597 Tesla number of scans : 1024 scans nuclear magnetic resonance pulse sequence : zgpg30 Spectral Width : 248.43766462855 number of data points : 10 points relaxation time measurement : 1 seconds

Data-Source Molecule ID	Data-Source
CHEMBL131790	chembl
107126	surechembl
30339085	surechembl
27290	pubchem
T63VBY3AYH	fdasrs
KIXHAB	CCDC
51208128	bindingdb
51208147	bindingdb
51208168	bindingdb
51208182	bindingdb
Molport-006-121-423	molport
The data in this table is sourced from UniChem at EBI.