2-methyl-1-pyridin-4-ylpropane-1-sulfonic acid

C9H13NO3S — CID 174364561

IUPAC2-methyl-1-pyridin-4-ylpropane-1-sulfonic acid
SMILESCC(C)C(c1ccncc1)S(=O)(=O)O
InChIInChI=1S/C9H13NO3S/c1-7(2)9(14(11,12)13)8-3-5-10-6-4-8/h3-7,9H,1-2H3,(H,11,12,13)
InChIKeyHYVQGGITBSWBRL-UHFFFAOYSA-N
MW215.27 g/mol
LogP1.67
Rot. Bonds3

About 2-methyl-1-pyridin-4-ylpropane-1-sulfonic acid

2-methyl-1-pyridin-4-ylpropane-1-sulfonic acid (PubChem CID 174364561) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is 2-methyl-1-pyridin-4-ylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-methyl-1-pyridin-4-ylpropane-1-sulfonic acid
PubChem CID174364561
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name2-methyl-1-pyridin-4-ylpropane-1-sulfonic acid
SMILESCC(C)C(c1ccncc1)S(=O)(=O)O
InChIInChI=1S/C9H13NO3S/c1-7(2)9(14(11,12)13)8-3-5-10-6-4-8/h3-7,9H,1-2H3,(H,11,12,13)
InChIKeyHYVQGGITBSWBRL-UHFFFAOYSA-N
XLogP1.67
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-pyridin-4-ylpropane-1-sulfonic acid?
The IUPAC name of 2-methyl-1-pyridin-4-ylpropane-1-sulfonic acid (CID 174364561) is 2-methyl-1-pyridin-4-ylpropane-1-sulfonic acid.
What is the SMILES notation for 2-methyl-1-pyridin-4-ylpropane-1-sulfonic acid?
The canonical SMILES for 2-methyl-1-pyridin-4-ylpropane-1-sulfonic acid is CC(C)C(c1ccncc1)S(=O)(=O)O.
What is the InChIKey of 2-methyl-1-pyridin-4-ylpropane-1-sulfonic acid?
The InChIKey is HYVQGGITBSWBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-7(2)9(14(11,12)13)8-3-5-10-6-4-8/h3-7,9H,1-2H3,(H,11,12,13).
What are the key properties of 2-methyl-1-pyridin-4-ylpropane-1-sulfonic acid?
2-methyl-1-pyridin-4-ylpropane-1-sulfonic acid has a molecular weight of 215.27 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-pyridin-4-ylpropane-1-sulfonic acid is sourced from PubChem (CID 174364561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).