1-methylsulfonylpyridin-1-ium chloride

C6H8ClNO2S — CID 71400165

IUPAC1-methylsulfonylpyridin-1-ium chloride
SMILESCS(=O)(=O)[n+]1ccccc1.[Cl-]
InChIInChI=1S/C6H8NO2S.ClH/c1-10(8,9)7-5-3-2-4-6-7;/h2-6H,1H3;1H/q+1;/p-1
InChIKeyDCMHRFFISKBWFT-UHFFFAOYSA-M
MW193.66 g/mol
LogP-3.21
Rot. Bonds1

About 1-methylsulfonylpyridin-1-ium chloride

1-methylsulfonylpyridin-1-ium chloride (PubChem CID 71400165) has the molecular formula C6H8ClNO2S and a molecular weight of 193.66 g/mol. Its IUPAC name is 1-methylsulfonylpyridin-1-ium chloride.

Molecular Properties

Compound Name1-methylsulfonylpyridin-1-ium chloride
PubChem CID71400165
Molecular FormulaC6H8ClNO2S
Molecular Weight193.66 g/mol
Exact Mass193.00
IUPAC Name1-methylsulfonylpyridin-1-ium chloride
SMILESCS(=O)(=O)[n+]1ccccc1.[Cl-]
InChIInChI=1S/C6H8NO2S.ClH/c1-10(8,9)7-5-3-2-4-6-7;/h2-6H,1H3;1H/q+1;/p-1
InChIKeyDCMHRFFISKBWFT-UHFFFAOYSA-M
XLogP-3.21
TPSA38.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.66
LogP ≤ 5-3.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonylpyridin-1-ium chloride?
The IUPAC name of 1-methylsulfonylpyridin-1-ium chloride (CID 71400165) is 1-methylsulfonylpyridin-1-ium chloride.
What is the SMILES notation for 1-methylsulfonylpyridin-1-ium chloride?
The canonical SMILES for 1-methylsulfonylpyridin-1-ium chloride is CS(=O)(=O)[n+]1ccccc1.[Cl-].
What is the InChIKey of 1-methylsulfonylpyridin-1-ium chloride?
The InChIKey is DCMHRFFISKBWFT-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8NO2S.ClH/c1-10(8,9)7-5-3-2-4-6-7;/h2-6H,1H3;1H/q+1;/p-1.
What are the key properties of 1-methylsulfonylpyridin-1-ium chloride?
1-methylsulfonylpyridin-1-ium chloride has a molecular weight of 193.66 g/mol, XLogP of -3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonylpyridin-1-ium chloride is sourced from PubChem (CID 71400165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).