4-(4-formylpyridin-1-ium-1-yl)butane-1-sulfonic acid

C10H14NO4S+ — CID 23568119

IUPAC4-(4-formylpyridin-1-ium-1-yl)butane-1-sulfonic acid
SMILESO=Cc1cc[n+](CCCCS(=O)(=O)O)cc1
InChIInChI=1S/C10H13NO4S/c12-9-10-3-6-11(7-4-10)5-1-2-8-16(13,14)15/h3-4,6-7,9H,1-2,5,8H2/p+1
InChIKeyPULRMAJJWNTTKR-UHFFFAOYSA-O
MW244.29 g/mol
LogP0.45
Rot. Bonds6

About 4-(4-formylpyridin-1-ium-1-yl)butane-1-sulfonic acid

4-(4-formylpyridin-1-ium-1-yl)butane-1-sulfonic acid (PubChem CID 23568119) has the molecular formula C10H14NO4S+ and a molecular weight of 244.29 g/mol. Its IUPAC name is 4-(4-formylpyridin-1-ium-1-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(4-formylpyridin-1-ium-1-yl)butane-1-sulfonic acid
PubChem CID23568119
Molecular FormulaC10H14NO4S+
Molecular Weight244.29 g/mol
Exact Mass244.06
IUPAC Name4-(4-formylpyridin-1-ium-1-yl)butane-1-sulfonic acid
SMILESO=Cc1cc[n+](CCCCS(=O)(=O)O)cc1
InChIInChI=1S/C10H13NO4S/c12-9-10-3-6-11(7-4-10)5-1-2-8-16(13,14)15/h3-4,6-7,9H,1-2,5,8H2/p+1
InChIKeyPULRMAJJWNTTKR-UHFFFAOYSA-O
XLogP0.45
TPSA75.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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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Related Compounds

4-(4-methylpyridin-1-ium-1-yl)butane-1-sulfonic acid
CID 13169114
4-[4-[(E)-2-[4-[ethyl(hydroxy)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 21344053
1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde
CID 143802150
methanol;1-(3-sulfanylpropyl)pyridin-1-ium-4-carbaldehyde
CID 143802149
4-[4-[[(4-chlorophenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 91428537
4-[4-[4-[4-(dipentylamino)phenyl]buta-1,3-dienyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 2733621
4-(4-methylsulfanylperoxypyridin-1-ium-1-yl)butane-1-sulfonic acid
CID 140687182
carboxymethyl(trimethyl)azanium;3-(3-formylpyridin-1-ium-1-yl)propane-1-sulfonic acid
CID 173099457
4-(4-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate
CID 146220302
4-[4-[2-[2,3,5,6-tetrafluoro-4-(undecylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 58598957
4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]benzaldehyde
CID 19765978
4-[4-(hexadecylcarbamoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 102130265

Frequently Asked Questions

What is the IUPAC name of 4-(4-formylpyridin-1-ium-1-yl)butane-1-sulfonic acid?
The IUPAC name of 4-(4-formylpyridin-1-ium-1-yl)butane-1-sulfonic acid (CID 23568119) is 4-(4-formylpyridin-1-ium-1-yl)butane-1-sulfonic acid.
What is the SMILES notation for 4-(4-formylpyridin-1-ium-1-yl)butane-1-sulfonic acid?
The canonical SMILES for 4-(4-formylpyridin-1-ium-1-yl)butane-1-sulfonic acid is O=Cc1cc[n+](CCCCS(=O)(=O)O)cc1.
What is the InChIKey of 4-(4-formylpyridin-1-ium-1-yl)butane-1-sulfonic acid?
The InChIKey is PULRMAJJWNTTKR-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H13NO4S/c12-9-10-3-6-11(7-4-10)5-1-2-8-16(13,14)15/h3-4,6-7,9H,1-2,5,8H2/p+1.
What are the key properties of 4-(4-formylpyridin-1-ium-1-yl)butane-1-sulfonic acid?
4-(4-formylpyridin-1-ium-1-yl)butane-1-sulfonic acid has a molecular weight of 244.29 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-formylpyridin-1-ium-1-yl)butane-1-sulfonic acid is sourced from PubChem (CID 23568119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).