3-pyrrolidin-1-ylpropane-1-sulfonic acid

C7H15NO3S — CID 11171539

IUPAC3-pyrrolidin-1-ylpropane-1-sulfonic acid
SMILESO=S(=O)(O)CCCN1CCCC1
InChIInChI=1S/C7H15NO3S/c9-12(10,11)7-3-6-8-4-1-2-5-8/h1-7H2,(H,9,10,11)
InChIKeyURRVHHANSFNGRJ-UHFFFAOYSA-N
MW193.27 g/mol
LogP0.36
Rot. Bonds4

About 3-pyrrolidin-1-ylpropane-1-sulfonic acid

3-pyrrolidin-1-ylpropane-1-sulfonic acid (PubChem CID 11171539) has the molecular formula C7H15NO3S and a molecular weight of 193.27 g/mol. Its IUPAC name is 3-pyrrolidin-1-ylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-pyrrolidin-1-ylpropane-1-sulfonic acid
PubChem CID11171539
Molecular FormulaC7H15NO3S
Molecular Weight193.27 g/mol
Exact Mass193.08
IUPAC Name3-pyrrolidin-1-ylpropane-1-sulfonic acid
SMILESO=S(=O)(O)CCCN1CCCC1
InChIInChI=1S/C7H15NO3S/c9-12(10,11)7-3-6-8-4-1-2-5-8/h1-7H2,(H,9,10,11)
InChIKeyURRVHHANSFNGRJ-UHFFFAOYSA-N
XLogP0.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-pyrrolidin-1-ylpropane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-ylpropane-1-sulfonic acid?
The IUPAC name of 3-pyrrolidin-1-ylpropane-1-sulfonic acid (CID 11171539) is 3-pyrrolidin-1-ylpropane-1-sulfonic acid.
What is the SMILES notation for 3-pyrrolidin-1-ylpropane-1-sulfonic acid?
The canonical SMILES for 3-pyrrolidin-1-ylpropane-1-sulfonic acid is O=S(=O)(O)CCCN1CCCC1.
What is the InChIKey of 3-pyrrolidin-1-ylpropane-1-sulfonic acid?
The InChIKey is URRVHHANSFNGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3S/c9-12(10,11)7-3-6-8-4-1-2-5-8/h1-7H2,(H,9,10,11).
What are the key properties of 3-pyrrolidin-1-ylpropane-1-sulfonic acid?
3-pyrrolidin-1-ylpropane-1-sulfonic acid has a molecular weight of 193.27 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-ylpropane-1-sulfonic acid is sourced from PubChem (CID 11171539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).