1-pyridin-1-ium-1-ylpropane-2-sulfonate

C8H11NO3S — CID 172689606

IUPAC1-pyridin-1-ium-1-ylpropane-2-sulfonate
SMILESCC(C[n+]1ccccc1)S(=O)(=O)[O-]
InChIInChI=1S/C8H11NO3S/c1-8(13(10,11)12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyBMPBPPRKJPBLKR-UHFFFAOYSA-N
MW201.25 g/mol
LogP-0.09
Rot. Bonds3

About 1-pyridin-1-ium-1-ylpropane-2-sulfonate

1-pyridin-1-ium-1-ylpropane-2-sulfonate (PubChem CID 172689606) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is 1-pyridin-1-ium-1-ylpropane-2-sulfonate.

Molecular Properties

Compound Name1-pyridin-1-ium-1-ylpropane-2-sulfonate
PubChem CID172689606
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Name1-pyridin-1-ium-1-ylpropane-2-sulfonate
SMILESCC(C[n+]1ccccc1)S(=O)(=O)[O-]
InChIInChI=1S/C8H11NO3S/c1-8(13(10,11)12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyBMPBPPRKJPBLKR-UHFFFAOYSA-N
XLogP-0.09
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-pyridin-1-ium-1-ylpropane-2-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

1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium;sulfonatooxy sulfate
CID 139061762
hydron;bis(3-pyridin-1-ium-1-ylpropane-1,2-diol);sulfuric acid
CID 173439490
3-methyl-1-pyridin-1-ium-1-ylbutan-2-one iodide
CID 15090841
propan-2-yl sulfate;4-pyridin-1-ium-1-ylbutan-2-one
CID 11818577
1-dodecylpyridin-1-ium;methanesulfonate
CID 71381318
ethane;pyridin-1-ium-1-ylmethanesulfonic acid
CID 91382523
1,3-di(pyridin-1-ium-1-yl)propan-2-ol diperchlorate
CID 14532687
methanesulfonate;3-pyridin-1-ium-1-ylpropane-1-sulfonic acid
CID 87060052
1-butylpyridin-1-ium;1-propoxybutane-1-sulfonate
CID 87200429
2-hydroxy-3-pyridin-1-ium-1-ylpropane-1-sulfonic acid;2-(trimethylazaniumyl)acetate
CID 19419934
1-(2-benzylbutyl)pyridin-1-ium;sulfuric acid
CID 70624036
1-bromoethanesulfonate
CID 22728676

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-1-ium-1-ylpropane-2-sulfonate?
The IUPAC name of 1-pyridin-1-ium-1-ylpropane-2-sulfonate (CID 172689606) is 1-pyridin-1-ium-1-ylpropane-2-sulfonate.
What is the SMILES notation for 1-pyridin-1-ium-1-ylpropane-2-sulfonate?
The canonical SMILES for 1-pyridin-1-ium-1-ylpropane-2-sulfonate is CC(C[n+]1ccccc1)S(=O)(=O)[O-].
What is the InChIKey of 1-pyridin-1-ium-1-ylpropane-2-sulfonate?
The InChIKey is BMPBPPRKJPBLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-8(13(10,11)12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3.
What are the key properties of 1-pyridin-1-ium-1-ylpropane-2-sulfonate?
1-pyridin-1-ium-1-ylpropane-2-sulfonate has a molecular weight of 201.25 g/mol, XLogP of -0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-1-ium-1-ylpropane-2-sulfonate is sourced from PubChem (CID 172689606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).