2-hydroxy-3-pyrrolidin-1-ylpropane-1-sulfonic acid

C7H15NO4S — CID 12046466

IUPAC2-hydroxy-3-pyrrolidin-1-ylpropane-1-sulfonic acid
SMILESO=S(=O)(O)CC(O)CN1CCCC1
InChIInChI=1S/C7H15NO4S/c9-7(6-13(10,11)12)5-8-3-1-2-4-8/h7,9H,1-6H2,(H,10,11,12)
InChIKeyRULLVBAODNTPAY-UHFFFAOYSA-N
MW209.27 g/mol
LogP-0.67
Rot. Bonds4

About 2-hydroxy-3-pyrrolidin-1-ylpropane-1-sulfonic acid

2-hydroxy-3-pyrrolidin-1-ylpropane-1-sulfonic acid (PubChem CID 12046466) has the molecular formula C7H15NO4S and a molecular weight of 209.27 g/mol. Its IUPAC name is 2-hydroxy-3-pyrrolidin-1-ylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-hydroxy-3-pyrrolidin-1-ylpropane-1-sulfonic acid
PubChem CID12046466
Molecular FormulaC7H15NO4S
Molecular Weight209.27 g/mol
Exact Mass209.07
IUPAC Name2-hydroxy-3-pyrrolidin-1-ylpropane-1-sulfonic acid
SMILESO=S(=O)(O)CC(O)CN1CCCC1
InChIInChI=1S/C7H15NO4S/c9-7(6-13(10,11)12)5-8-3-1-2-4-8/h7,9H,1-6H2,(H,10,11,12)
InChIKeyRULLVBAODNTPAY-UHFFFAOYSA-N
XLogP-0.67
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-hydroxy-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

Related Compounds

2-hydroxy-3-[4-(2-hydroxy-3-sulfopropyl)piperazin-1-yl]propane-1-sulfonic acid;dihydrate
CID 18528807
2-hydroxy-3-[4-(2-hydroxybutyl)piperazin-1-yl]propane-1-sulfonic acid
CID 156729822
(2R)-2-hydroxy-3-piperazin-1-ylpropane-1-sulfonic acid
CID 126476628
sodium 2-hydroxy-3-pyrrolidin-1-ylpropane-1-sulfonate
CID 23721817
1,3-dipyrrolidin-1-ylpropan-2-ol
CID 57126359
3-(4-ethoxypiperazin-1-yl)-2-hydroxypropane-1-sulfonic acid;hydrate
CID 174976444
1-(2-hydroxy-3-sulfosulfanylpropyl)piperidine
CID 12046470
(2S)-3-[4-(3-hydrazinyl-3-oxopropanoyl)piperazin-1-yl]-2-hydroxypropane-1-sulfonic acid
CID 2051357
(2S)-1-(4-methylphenyl)sulfonyl-3-piperidin-1-ylpropan-2-ol
CID 118527312
(2S)-3-piperidin-1-ylpropane-1,2-diol
CID 854495
(2R)-2-(azepan-1-ylmethyl)pentadecane-1-sulfonic acid
CID 121405493
1-amino-3-(azonan-1-yl)propan-2-ol
CID 127001298

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-pyrrolidin-1-ylpropane-1-sulfonic acid?
The IUPAC name of 2-hydroxy-3-pyrrolidin-1-ylpropane-1-sulfonic acid (CID 12046466) is 2-hydroxy-3-pyrrolidin-1-ylpropane-1-sulfonic acid.
What is the SMILES notation for 2-hydroxy-3-pyrrolidin-1-ylpropane-1-sulfonic acid?
The canonical SMILES for 2-hydroxy-3-pyrrolidin-1-ylpropane-1-sulfonic acid is O=S(=O)(O)CC(O)CN1CCCC1.
What is the InChIKey of 2-hydroxy-3-pyrrolidin-1-ylpropane-1-sulfonic acid?
The InChIKey is RULLVBAODNTPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO4S/c9-7(6-13(10,11)12)5-8-3-1-2-4-8/h7,9H,1-6H2,(H,10,11,12).
What are the key properties of 2-hydroxy-3-pyrrolidin-1-ylpropane-1-sulfonic acid?
2-hydroxy-3-pyrrolidin-1-ylpropane-1-sulfonic acid has a molecular weight of 209.27 g/mol, XLogP of -0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-pyrrolidin-1-ylpropane-1-sulfonic acid is sourced from PubChem (CID 12046466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).