4-(2-ethenylpyridin-1-ium-1-yl)butane-1-sulfonic acid hydroxide

C11H17NO4S — CID 18964366

IUPAC4-(2-ethenylpyridin-1-ium-1-yl)butane-1-sulfonic acid hydroxide
SMILESC=Cc1cccc[n+]1CCCCS(=O)(=O)O.[OH-]
InChIInChI=1S/C11H15NO3S.H2O/c1-2-11-7-3-4-8-12(11)9-5-6-10-16(13,14)15;/h2-4,7-8H,1,5-6,9-10H2;1H2
InChIKeyAUKLWCBSERAQET-UHFFFAOYSA-N
MW259.33 g/mol
LogP1.11
Rot. Bonds6

About 4-(2-ethenylpyridin-1-ium-1-yl)butane-1-sulfonic acid hydroxide

4-(2-ethenylpyridin-1-ium-1-yl)butane-1-sulfonic acid hydroxide (PubChem CID 18964366) has the molecular formula C11H17NO4S and a molecular weight of 259.33 g/mol. Its IUPAC name is 4-(2-ethenylpyridin-1-ium-1-yl)butane-1-sulfonic acid hydroxide.

Molecular Properties

Compound Name4-(2-ethenylpyridin-1-ium-1-yl)butane-1-sulfonic acid hydroxide
PubChem CID18964366
Molecular FormulaC11H17NO4S
Molecular Weight259.33 g/mol
Exact Mass259.09
IUPAC Name4-(2-ethenylpyridin-1-ium-1-yl)butane-1-sulfonic acid hydroxide
SMILESC=Cc1cccc[n+]1CCCCS(=O)(=O)O.[OH-]
InChIInChI=1S/C11H15NO3S.H2O/c1-2-11-7-3-4-8-12(11)9-5-6-10-16(13,14)15;/h2-4,7-8H,1,5-6,9-10H2;1H2
InChIKeyAUKLWCBSERAQET-UHFFFAOYSA-N
XLogP1.11
TPSA88.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 51.11
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethenylpyridin-1-ium-1-yl)butane-1-sulfonic acid hydroxide?
The IUPAC name of 4-(2-ethenylpyridin-1-ium-1-yl)butane-1-sulfonic acid hydroxide (CID 18964366) is 4-(2-ethenylpyridin-1-ium-1-yl)butane-1-sulfonic acid hydroxide.
What is the SMILES notation for 4-(2-ethenylpyridin-1-ium-1-yl)butane-1-sulfonic acid hydroxide?
The canonical SMILES for 4-(2-ethenylpyridin-1-ium-1-yl)butane-1-sulfonic acid hydroxide is C=Cc1cccc[n+]1CCCCS(=O)(=O)O.[OH-].
What is the InChIKey of 4-(2-ethenylpyridin-1-ium-1-yl)butane-1-sulfonic acid hydroxide?
The InChIKey is AUKLWCBSERAQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S.H2O/c1-2-11-7-3-4-8-12(11)9-5-6-10-16(13,14)15;/h2-4,7-8H,1,5-6,9-10H2;1H2.
What are the key properties of 4-(2-ethenylpyridin-1-ium-1-yl)butane-1-sulfonic acid hydroxide?
4-(2-ethenylpyridin-1-ium-1-yl)butane-1-sulfonic acid hydroxide has a molecular weight of 259.33 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethenylpyridin-1-ium-1-yl)butane-1-sulfonic acid hydroxide is sourced from PubChem (CID 18964366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).