1-methylpyridin-1-ium;phenylmethanesulfonate

C13H15NO3S — CID 141072222

IUPAC1-methylpyridin-1-ium;phenylmethanesulfonate
SMILESC[n+]1ccccc1.O=S(=O)([O-])Cc1ccccc1
InChIInChI=1S/C7H8O3S.C6H8N/c8-11(9,10)6-7-4-2-1-3-5-7;1-7-5-3-2-4-6-7/h1-5H,6H2,(H,8,9,10);2-6H,1H3/q;+1/p-1
InChIKeyKERDNLYARHNMMH-UHFFFAOYSA-M
MW265.33 g/mol
LogP1.24
Rot. Bonds2

About 1-methylpyridin-1-ium;phenylmethanesulfonate

1-methylpyridin-1-ium;phenylmethanesulfonate (PubChem CID 141072222) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 1-methylpyridin-1-ium;phenylmethanesulfonate.

Molecular Properties

Compound Name1-methylpyridin-1-ium;phenylmethanesulfonate
PubChem CID141072222
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name1-methylpyridin-1-ium;phenylmethanesulfonate
SMILESC[n+]1ccccc1.O=S(=O)([O-])Cc1ccccc1
InChIInChI=1S/C7H8O3S.C6H8N/c8-11(9,10)6-7-4-2-1-3-5-7;1-7-5-3-2-4-6-7/h1-5H,6H2,(H,8,9,10);2-6H,1H3/q;+1/p-1
InChIKeyKERDNLYARHNMMH-UHFFFAOYSA-M
XLogP1.24
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.24
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

cerium(3+);phenylmethanesulfonate
CID 141496553
phenylmethanesulfonate;1H-pyrrol-1-ium
CID 141216947
1-ethylpyrrolidin-1-ium;phenylmethanesulfonate
CID 139909986
sodium (4-benzoylphenyl)methanesulfonate
CID 23668166
sodium (4-chlorophenyl)methanesulfonate
CID 23691083
1-methylpyridin-1-ium;sulfuric acid
CID 67146058
phenylmethanesulfonic acid;phosphane
CID 173374603
dimethyl-octadecyl-(2-phenylethyl)azanium;phenylmethanesulfonate
CID 141444540
benzenesulfonate;1,4-dimethylpyridin-1-ium
CID 134158648
1-benzylpyridin-1-ium-2-sulfonate
CID 18965746
cyanomethyl-methyl-dioctylazanium;phenylmethanesulfonate
CID 87775683
2-(1-methylpiperazin-1-ium-1-yl)acetonitrile;phenylmethanesulfonate
CID 141007289

Frequently Asked Questions

What is the IUPAC name of 1-methylpyridin-1-ium;phenylmethanesulfonate?
The IUPAC name of 1-methylpyridin-1-ium;phenylmethanesulfonate (CID 141072222) is 1-methylpyridin-1-ium;phenylmethanesulfonate.
What is the SMILES notation for 1-methylpyridin-1-ium;phenylmethanesulfonate?
The canonical SMILES for 1-methylpyridin-1-ium;phenylmethanesulfonate is C[n+]1ccccc1.O=S(=O)([O-])Cc1ccccc1.
What is the InChIKey of 1-methylpyridin-1-ium;phenylmethanesulfonate?
The InChIKey is KERDNLYARHNMMH-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O3S.C6H8N/c8-11(9,10)6-7-4-2-1-3-5-7;1-7-5-3-2-4-6-7/h1-5H,6H2,(H,8,9,10);2-6H,1H3/q;+1/p-1.
What are the key properties of 1-methylpyridin-1-ium;phenylmethanesulfonate?
1-methylpyridin-1-ium;phenylmethanesulfonate has a molecular weight of 265.33 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyridin-1-ium;phenylmethanesulfonate is sourced from PubChem (CID 141072222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).