potassium pyridin-4-ylmethanesulfonate

C6H6KNO3S — CID 23670674

IUPACpotassium pyridin-4-ylmethanesulfonate
SMILESO=S(=O)([O-])Cc1ccncc1.[K+]
InChIInChI=1S/C6H7NO3S.K/c8-11(9,10)5-6-1-3-7-4-2-6;/h1-4H,5H2,(H,8,9,10);/q;+1/p-1
InChIKeyUKYHUPMZWJTQDG-UHFFFAOYSA-M
MW211.28 g/mol
LogP-2.87
Rot. Bonds2

About potassium pyridin-4-ylmethanesulfonate

potassium pyridin-4-ylmethanesulfonate (PubChem CID 23670674) has the molecular formula C6H6KNO3S and a molecular weight of 211.28 g/mol. Its IUPAC name is potassium pyridin-4-ylmethanesulfonate.

Molecular Properties

Compound Namepotassium pyridin-4-ylmethanesulfonate
PubChem CID23670674
Molecular FormulaC6H6KNO3S
Molecular Weight211.28 g/mol
Exact Mass210.97
IUPAC Namepotassium pyridin-4-ylmethanesulfonate
SMILESO=S(=O)([O-])Cc1ccncc1.[K+]
InChIInChI=1S/C6H7NO3S.K/c8-11(9,10)5-6-1-3-7-4-2-6;/h1-4H,5H2,(H,8,9,10);/q;+1/p-1
InChIKeyUKYHUPMZWJTQDG-UHFFFAOYSA-M
XLogP-2.87
TPSA70.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 5-2.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cerium(3+);phenylmethanesulfonate
CID 141496553
1-phenyl-N-(pyridin-4-ylmethyl)methanesulfonamide
CID 669282
tetrakis(2-pyridin-2-ylpyridine);bis((2-pyridin-2-yl-4-pyridinyl)methanesulfonate);ruthenium(2+)
CID 173036609
(3S)-3-methyl-1-(pyridin-4-ylmethylsulfonyl)piperazine
CID 97163338
sodium chloro-[4-(sulfonatomethyl)phenyl]mercury
CID 23719479
CID 59070107
CID 59070107
2-methyl-3-(pyridin-4-ylmethylsulfonyl)propan-1-amine
CID 81202392
phenylmethanesulfonate;1H-pyrrol-1-ium
CID 141216947
2-(pyridin-4-ylmethylsulfonyl)butanoic acid
CID 105354445
[1-(pyridin-4-ylmethyl)pyridin-1-ium-4-yl]methanesulfonic acid chloride
CID 23035050
1-(4-aminophenyl)-N-(pyridin-4-ylmethyl)methanesulfonamide
CID 30056935
3-methyl-2-(pyridin-4-ylmethylsulfonyl)butanoic acid
CID 105354705

Frequently Asked Questions

What is the IUPAC name of potassium pyridin-4-ylmethanesulfonate?
The IUPAC name of potassium pyridin-4-ylmethanesulfonate (CID 23670674) is potassium pyridin-4-ylmethanesulfonate.
What is the SMILES notation for potassium pyridin-4-ylmethanesulfonate?
The canonical SMILES for potassium pyridin-4-ylmethanesulfonate is O=S(=O)([O-])Cc1ccncc1.[K+].
What is the InChIKey of potassium pyridin-4-ylmethanesulfonate?
The InChIKey is UKYHUPMZWJTQDG-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7NO3S.K/c8-11(9,10)5-6-1-3-7-4-2-6;/h1-4H,5H2,(H,8,9,10);/q;+1/p-1.
What are the key properties of potassium pyridin-4-ylmethanesulfonate?
potassium pyridin-4-ylmethanesulfonate has a molecular weight of 211.28 g/mol, XLogP of -2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium pyridin-4-ylmethanesulfonate is sourced from PubChem (CID 23670674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).