phenyl(pyridin-1-ium-1-yl)methanesulfonate

C12H11NO3S — CID 4637444

IUPACphenyl(pyridin-1-ium-1-yl)methanesulfonate
SMILESO=S(=O)([O-])C(c1ccccc1)[n+]1ccccc1
InChIInChI=1S/C12H11NO3S/c14-17(15,16)12(11-7-3-1-4-8-11)13-9-5-2-6-10-13/h1-10,12H
InChIKeyNESWJVQPPBKTAS-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.07
Rot. Bonds3

About phenyl(pyridin-1-ium-1-yl)methanesulfonate

phenyl(pyridin-1-ium-1-yl)methanesulfonate (PubChem CID 4637444) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is phenyl(pyridin-1-ium-1-yl)methanesulfonate.

Molecular Properties

Compound Namephenyl(pyridin-1-ium-1-yl)methanesulfonate
PubChem CID4637444
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Namephenyl(pyridin-1-ium-1-yl)methanesulfonate
SMILESO=S(=O)([O-])C(c1ccccc1)[n+]1ccccc1
InChIInChI=1S/C12H11NO3S/c14-17(15,16)12(11-7-3-1-4-8-11)13-9-5-2-6-10-13/h1-10,12H
InChIKeyNESWJVQPPBKTAS-UHFFFAOYSA-N
XLogP1.07
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-Phenylpyridine
CID 13886
4-(3-Phenylpropyl)pyridine
CID 74937
4-Benzylpyridine
CID 16458
4-Styrylpyridine
CID 641098
3-(1-Pyridinio)-1-propanesulfonate
CID 84929
4-Pyridineethanesulfonic acid
CID 96722
Benzenesulfonic acid, 4-methyl-, compd. with pyridine (1:1)
CID 466102
1-Methyl-4-phenylpyridinium
CID 39484
2-Pyridineethanesulfonic acid
CID 96724
Pyridine, 4-[2-[(4-methylphenyl)sulfonyl]ethyl]-
CID 571666
Cyperquat iodide
CID 10924457
Cyperquat chloride
CID 94497

Frequently Asked Questions

What is the IUPAC name of phenyl(pyridin-1-ium-1-yl)methanesulfonate?
The IUPAC name of phenyl(pyridin-1-ium-1-yl)methanesulfonate (CID 4637444) is phenyl(pyridin-1-ium-1-yl)methanesulfonate.
What is the SMILES notation for phenyl(pyridin-1-ium-1-yl)methanesulfonate?
The canonical SMILES for phenyl(pyridin-1-ium-1-yl)methanesulfonate is O=S(=O)([O-])C(c1ccccc1)[n+]1ccccc1.
What is the InChIKey of phenyl(pyridin-1-ium-1-yl)methanesulfonate?
The InChIKey is NESWJVQPPBKTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c14-17(15,16)12(11-7-3-1-4-8-11)13-9-5-2-6-10-13/h1-10,12H.
What are the key properties of phenyl(pyridin-1-ium-1-yl)methanesulfonate?
phenyl(pyridin-1-ium-1-yl)methanesulfonate has a molecular weight of 249.29 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl(pyridin-1-ium-1-yl)methanesulfonate is sourced from PubChem (CID 4637444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).