Dataset

28a[81]

Chemical Information

InChI	InChI=1S/C9H9NO3S/c1-6-3-4-8-7(5-6)9(11)10(2)14(8,12)13/h3-5H,1-2H3
SMILES	CC1=CC2=C(C=C1)S(=O)(=O)N(C)C2=O
InChI Key	JFSDFNOPTNZTLZ-UHFFFAOYSA-N

Data and Resources

• 28a[81]HTML
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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p105.s998.d4633
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D4633
Version
Author
Maintainer
Language	english
MetadataPublished
Related Molecule

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H'] NMR spectrum by dimensionality : 1 NMR probe : Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP) Temperature : 298.162 K magnetic field strength : 9.398161044985478 Tesla number of scans : 128 scans nuclear magnetic resonance pulse sequence : zg30 Spectral Width : 30.0366276301356 number of data points : 9 points relaxation time measurement : 0.1 seconds

Data-Source Molecule ID	Data-Source
SCHEMBL2616776	SureChEMBL
13330822	PubChem
J919.990J	Nikkaji
The data in this table is sourced from UniChem at EBI.