ethyl pyridine-3-sulfonate

C7H9NO3S — CID 156789856

IUPACethyl pyridine-3-sulfonate
SMILESCCOS(=O)(=O)c1cccnc1
InChIInChI=1S/C7H9NO3S/c1-2-11-12(9,10)7-4-3-5-8-6-7/h3-6H,2H2,1H3
InChIKeyKRFRGDXPDWGMBC-UHFFFAOYSA-N
MW187.22 g/mol
LogP0.81
Rot. Bonds3

About ethyl pyridine-3-sulfonate

ethyl pyridine-3-sulfonate (PubChem CID 156789856) has the molecular formula C7H9NO3S and a molecular weight of 187.22 g/mol. Its IUPAC name is ethyl pyridine-3-sulfonate.

Molecular Properties

Compound Nameethyl pyridine-3-sulfonate
PubChem CID156789856
Molecular FormulaC7H9NO3S
Molecular Weight187.22 g/mol
Exact Mass187.03
IUPAC Nameethyl pyridine-3-sulfonate
SMILESCCOS(=O)(=O)c1cccnc1
InChIInChI=1S/C7H9NO3S/c1-2-11-12(9,10)7-4-3-5-8-6-7/h3-6H,2H2,1H3
InChIKeyKRFRGDXPDWGMBC-UHFFFAOYSA-N
XLogP0.81
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-pyridin-3-ylbenzenesulfonate
CID 139893439
ethyl pyridin-3-ylmethanesulfonate
CID 174906539
N-propylpyridine-3-sulfonamide
CID 43258995
3-(2-methylpropylsulfonyl)pyridine
CID 166834776
N-(4-ethoxyphenyl)-N-methylpyridine-3-sulfonamide
CID 56794329
(4-acetylphenyl) pyridine-3-sulfonate
CID 60548921
pyridine-3-sulfonamide;hydrochloride
CID 67156649
3-(benzenesulfonyl)pyridine
CID 5147032
CID 118692694
CID 118692694
calcium bis(pyridine-3-sulfonate)
CID 87775779
butyl benzenesulfonate;ethyl benzenesulfonate
CID 22372625
N-(4-ethoxyphenyl)-N-ethylpyridine-3-sulfonamide
CID 4105425

Frequently Asked Questions

What is the IUPAC name of ethyl pyridine-3-sulfonate?
The IUPAC name of ethyl pyridine-3-sulfonate (CID 156789856) is ethyl pyridine-3-sulfonate.
What is the SMILES notation for ethyl pyridine-3-sulfonate?
The canonical SMILES for ethyl pyridine-3-sulfonate is CCOS(=O)(=O)c1cccnc1.
What is the InChIKey of ethyl pyridine-3-sulfonate?
The InChIKey is KRFRGDXPDWGMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S/c1-2-11-12(9,10)7-4-3-5-8-6-7/h3-6H,2H2,1H3.
What are the key properties of ethyl pyridine-3-sulfonate?
ethyl pyridine-3-sulfonate has a molecular weight of 187.22 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl pyridine-3-sulfonate is sourced from PubChem (CID 156789856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).