pyrrolidin-1-ium-1,1-disulfonic acid

C4H10NO6S2+ — CID 19418368

IUPACpyrrolidin-1-ium-1,1-disulfonic acid
SMILESO=S(=O)(O)[N+]1(S(=O)(=O)O)CCCC1
InChIInChI=1S/C4H9NO6S2/c6-12(7,8)5(13(9,10)11)3-1-2-4-5/h1-4H2,(H-,6,7,8,9,10,11)/p+1
InChIKeyHIKVHOVJZMWMGC-UHFFFAOYSA-O
MW232.26 g/mol
LogP-0.80
Rot. Bonds2

About pyrrolidin-1-ium-1,1-disulfonic acid

pyrrolidin-1-ium-1,1-disulfonic acid (PubChem CID 19418368) has the molecular formula C4H10NO6S2+ and a molecular weight of 232.26 g/mol. Its IUPAC name is pyrrolidin-1-ium-1,1-disulfonic acid.

Molecular Properties

Compound Namepyrrolidin-1-ium-1,1-disulfonic acid
PubChem CID19418368
Molecular FormulaC4H10NO6S2+
Molecular Weight232.26 g/mol
Exact Mass231.99
IUPAC Namepyrrolidin-1-ium-1,1-disulfonic acid
SMILESO=S(=O)(O)[N+]1(S(=O)(=O)O)CCCC1
InChIInChI=1S/C4H9NO6S2/c6-12(7,8)5(13(9,10)11)3-1-2-4-5/h1-4H2,(H-,6,7,8,9,10,11)/p+1
InChIKeyHIKVHOVJZMWMGC-UHFFFAOYSA-O
XLogP-0.80
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze pyrrolidin-1-ium-1,1-disulfonic 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

cyclobutane;phosphane;sulfuric acid
CID 174420693
bis(1-butyl-1-methylpyrrolidin-1-ium);hydrogen sulfate
CID 140689442
methane;2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen sulfate;chloride
CID 90271490
1-butyl-1-ethylpiperidin-1-ium;methanesulfonic acid
CID 175583756
cyclopentylcyclopentane;propane-1,3-disulfonic acid
CID 174762180
sodium;hydride;hydrogen peroxide;sulfuric acid
CID 173021653
benzene;sulfuric acid
CID 19962519
benzene;sulfuric acid
CID 160829970
potassium;hydride;hydrogen peroxide;sulfuric acid
CID 173028137
1-benzyl-2H-pyridin-1-ium-1-sulfonic acid
CID 23213267
CID 88853027
CID 88853027
2-cyclohexylacetic acid;sulfuric acid
CID 174433718

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-ium-1,1-disulfonic acid?
The IUPAC name of pyrrolidin-1-ium-1,1-disulfonic acid (CID 19418368) is pyrrolidin-1-ium-1,1-disulfonic acid.
What is the SMILES notation for pyrrolidin-1-ium-1,1-disulfonic acid?
The canonical SMILES for pyrrolidin-1-ium-1,1-disulfonic acid is O=S(=O)(O)[N+]1(S(=O)(=O)O)CCCC1.
What is the InChIKey of pyrrolidin-1-ium-1,1-disulfonic acid?
The InChIKey is HIKVHOVJZMWMGC-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H9NO6S2/c6-12(7,8)5(13(9,10)11)3-1-2-4-5/h1-4H2,(H-,6,7,8,9,10,11)/p+1.
What are the key properties of pyrrolidin-1-ium-1,1-disulfonic acid?
pyrrolidin-1-ium-1,1-disulfonic acid has a molecular weight of 232.26 g/mol, XLogP of -0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-ium-1,1-disulfonic acid is sourced from PubChem (CID 19418368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).