4-oxo-1H-pyridine-3-sulfonate

C5H4NO4S- — CID 7365266

IUPAC4-oxo-1H-pyridine-3-sulfonate
SMILESO=c1cc[nH]cc1S(=O)(=O)[O-]
InChIInChI=1S/C5H5NO4S/c7-4-1-2-6-3-5(4)11(8,9)10/h1-3H,(H,6,7)(H,8,9,10)/p-1
InChIKeyAZRCSTMIVMQIPR-UHFFFAOYSA-M
MW174.16 g/mol
LogP-0.72
Rot. Bonds1

About 4-oxo-1H-pyridine-3-sulfonate

4-oxo-1H-pyridine-3-sulfonate (PubChem CID 7365266) has the molecular formula C5H4NO4S- and a molecular weight of 174.16 g/mol. Its IUPAC name is 4-oxo-1H-pyridine-3-sulfonate.

Molecular Properties

Compound Name4-oxo-1H-pyridine-3-sulfonate
PubChem CID7365266
Molecular FormulaC5H4NO4S-
Molecular Weight174.16 g/mol
Exact Mass173.99
IUPAC Name4-oxo-1H-pyridine-3-sulfonate
SMILESO=c1cc[nH]cc1S(=O)(=O)[O-]
InChIInChI=1S/C5H5NO4S/c7-4-1-2-6-3-5(4)11(8,9)10/h1-3H,(H,6,7)(H,8,9,10)/p-1
InChIKeyAZRCSTMIVMQIPR-UHFFFAOYSA-M
XLogP-0.72
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-tert-butylsulfonyl-1H-pyridin-4-one
CID 54484408
1H-pyrrole-3-sulfonate
CID 21130537
3-(3,4,5-trimethylpiperazin-1-yl)sulfonyl-1H-pyridin-4-one
CID 114539246
N-(2-hydroxyphenyl)-4-oxo-1H-pyridine-3-sulfonamide
CID 107858289
N-(2-methylprop-2-enyl)-4-oxo-1H-pyridine-3-sulfonamide
CID 114618261
3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]-1H-pyridin-4-one
CID 79946198
N-(4-methylpent-1-yn-3-yl)-4-oxo-1H-pyridine-3-sulfonamide
CID 114202602
4-oxo-N-(2,2,3,3-tetrafluoropropyl)-1H-pyridine-3-sulfonamide
CID 106293636
3-(4,4-dimethylazepan-1-yl)sulfonyl-1H-pyridin-4-one
CID 65281865
N-(1,2-oxazol-3-ylmethyl)-4-oxo-1H-pyridine-3-sulfonamide
CID 81178508
N-(1-hydroxy-4,4-dimethylpentan-3-yl)-4-oxo-1H-pyridine-3-sulfonamide
CID 106352667
N-(3-hydroxypentyl)-4-oxo-1H-pyridine-3-sulfonamide
CID 113497699

Frequently Asked Questions

What is the IUPAC name of 4-oxo-1H-pyridine-3-sulfonate?
The IUPAC name of 4-oxo-1H-pyridine-3-sulfonate (CID 7365266) is 4-oxo-1H-pyridine-3-sulfonate.
What is the SMILES notation for 4-oxo-1H-pyridine-3-sulfonate?
The canonical SMILES for 4-oxo-1H-pyridine-3-sulfonate is O=c1cc[nH]cc1S(=O)(=O)[O-].
What is the InChIKey of 4-oxo-1H-pyridine-3-sulfonate?
The InChIKey is AZRCSTMIVMQIPR-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H5NO4S/c7-4-1-2-6-3-5(4)11(8,9)10/h1-3H,(H,6,7)(H,8,9,10)/p-1.
What are the key properties of 4-oxo-1H-pyridine-3-sulfonate?
4-oxo-1H-pyridine-3-sulfonate has a molecular weight of 174.16 g/mol, XLogP of -0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-1H-pyridine-3-sulfonate is sourced from PubChem (CID 7365266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).