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

C10H16NO3S+ — CID 13169114

IUPAC4-(4-methylpyridin-1-ium-1-yl)butane-1-sulfonic acid
SMILESCc1cc[n+](CCCCS(=O)(=O)O)cc1
InChIInChI=1S/C10H15NO3S/c1-10-4-7-11(8-5-10)6-2-3-9-15(12,13)14/h4-5,7-8H,2-3,6,9H2,1H3/p+1
InChIKeyHAHHWLUKPSWAHE-UHFFFAOYSA-O
MW230.31 g/mol
LogP0.95
Rot. Bonds5

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

4-(4-methylpyridin-1-ium-1-yl)butane-1-sulfonic acid (PubChem CID 13169114) has the molecular formula C10H16NO3S+ and a molecular weight of 230.31 g/mol. Its IUPAC name is 4-(4-methylpyridin-1-ium-1-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(4-methylpyridin-1-ium-1-yl)butane-1-sulfonic acid
PubChem CID13169114
Molecular FormulaC10H16NO3S+
Molecular Weight230.31 g/mol
Exact Mass230.08
IUPAC Name4-(4-methylpyridin-1-ium-1-yl)butane-1-sulfonic acid
SMILESCc1cc[n+](CCCCS(=O)(=O)O)cc1
InChIInChI=1S/C10H15NO3S/c1-10-4-7-11(8-5-10)6-2-3-9-15(12,13)14/h4-5,7-8H,2-3,6,9H2,1H3/p+1
InChIKeyHAHHWLUKPSWAHE-UHFFFAOYSA-O
XLogP0.95
TPSA58.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4-methylpyridin-1-ium-1-yl)butane-1-sulfonic acid?
The IUPAC name of 4-(4-methylpyridin-1-ium-1-yl)butane-1-sulfonic acid (CID 13169114) is 4-(4-methylpyridin-1-ium-1-yl)butane-1-sulfonic acid.
What is the SMILES notation for 4-(4-methylpyridin-1-ium-1-yl)butane-1-sulfonic acid?
The canonical SMILES for 4-(4-methylpyridin-1-ium-1-yl)butane-1-sulfonic acid is Cc1cc[n+](CCCCS(=O)(=O)O)cc1.
What is the InChIKey of 4-(4-methylpyridin-1-ium-1-yl)butane-1-sulfonic acid?
The InChIKey is HAHHWLUKPSWAHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H15NO3S/c1-10-4-7-11(8-5-10)6-2-3-9-15(12,13)14/h4-5,7-8H,2-3,6,9H2,1H3/p+1.
What are the key properties of 4-(4-methylpyridin-1-ium-1-yl)butane-1-sulfonic acid?
4-(4-methylpyridin-1-ium-1-yl)butane-1-sulfonic acid has a molecular weight of 230.31 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpyridin-1-ium-1-yl)butane-1-sulfonic acid is sourced from PubChem (CID 13169114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).