4-(4-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate

C11H15NO3S — CID 146220302

IUPAC4-(4-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate
SMILESC=Cc1cc[n+](CCCCS(=O)(=O)[O-])cc1
InChIInChI=1S/C11H15NO3S/c1-2-11-5-8-12(9-6-11)7-3-4-10-16(13,14)15/h2,5-6,8-9H,1,3-4,7,10H2
InChIKeyIKTSQMRISHFQJR-UHFFFAOYSA-N
MW241.31 g/mol
LogP0.94
Rot. Bonds6

About 4-(4-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate

4-(4-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate (PubChem CID 146220302) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 4-(4-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate.

Molecular Properties

Compound Name4-(4-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate
PubChem CID146220302
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name4-(4-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate
SMILESC=Cc1cc[n+](CCCCS(=O)(=O)[O-])cc1
InChIInChI=1S/C11H15NO3S/c1-2-11-5-8-12(9-6-11)7-3-4-10-16(13,14)15/h2,5-6,8-9H,1,3-4,7,10H2
InChIKeyIKTSQMRISHFQJR-UHFFFAOYSA-N
XLogP0.94
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(4-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethenyl-1-[3-(4-ethenylpyridin-1-ium-1-yl)propyl]pyridin-1-ium
CID 3991760
sodium 4-(4-ethenylphenyl)butane-1-sulfonate
CID 132599727
lithium 3-(4-ethenylphenyl)propane-1-sulfonate
CID 58983822
sodium 6-(4-ethenylphenyl)hexane-1-sulfonate
CID 166153146
4-[4-[(E)-[(4-chlorophenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate
CID 87599436
4-(4-formylpyridin-1-ium-1-yl)butane-1-sulfonic acid
CID 23568119
4-[4-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate
CID 152771060
4-[4-[(E)-2-[4-methyl-2-(trifluoromethyl)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonate
CID 20716923
bis(trifluoromethylsulfonyl)azanide;1-butyl-4-ethenylpyridin-1-ium
CID 142678504
3-(4-phenylselanylpyridin-1-ium-1-yl)propane-1-sulfonate
CID 177492621
4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butane-1-sulfonate;3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propanoate
CID 159609115
3-[(4-ethenylphenyl)methyl-dimethylazaniumyl]propane-1-sulfonate
CID 12047776

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate?
The IUPAC name of 4-(4-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate (CID 146220302) is 4-(4-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate.
What is the SMILES notation for 4-(4-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate?
The canonical SMILES for 4-(4-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate is C=Cc1cc[n+](CCCCS(=O)(=O)[O-])cc1.
What is the InChIKey of 4-(4-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate?
The InChIKey is IKTSQMRISHFQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-2-11-5-8-12(9-6-11)7-3-4-10-16(13,14)15/h2,5-6,8-9H,1,3-4,7,10H2.
What are the key properties of 4-(4-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate?
4-(4-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate has a molecular weight of 241.31 g/mol, XLogP of 0.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate is sourced from PubChem (CID 146220302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).