pyrrolidin-1-ium-1-sulfonate

C4H9NO3S — CID 70432852

IUPACpyrrolidin-1-ium-1-sulfonate
SMILESO=S(=O)([O-])[NH+]1CCCC1
InChIInChI=1S/C4H9NO3S/c6-9(7,8)5-3-1-2-4-5/h1-4H2,(H,6,7,8)
InChIKeyKQBOUIWARNMUDQ-UHFFFAOYSA-N
MW151.19 g/mol
LogP-1.87
Rot. Bonds1

About pyrrolidin-1-ium-1-sulfonate

pyrrolidin-1-ium-1-sulfonate (PubChem CID 70432852) has the molecular formula C4H9NO3S and a molecular weight of 151.19 g/mol. Its IUPAC name is pyrrolidin-1-ium-1-sulfonate.

Molecular Properties

Compound Namepyrrolidin-1-ium-1-sulfonate
PubChem CID70432852
Molecular FormulaC4H9NO3S
Molecular Weight151.19 g/mol
Exact Mass151.03
IUPAC Namepyrrolidin-1-ium-1-sulfonate
SMILESO=S(=O)([O-])[NH+]1CCCC1
InChIInChI=1S/C4H9NO3S/c6-9(7,8)5-3-1-2-4-5/h1-4H2,(H,6,7,8)
InChIKeyKQBOUIWARNMUDQ-UHFFFAOYSA-N
XLogP-1.87
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.19
LogP ≤ 5-1.87
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 pyrrolidin-1-ium-1-sulfonate?
The IUPAC name of pyrrolidin-1-ium-1-sulfonate (CID 70432852) is pyrrolidin-1-ium-1-sulfonate.
What is the SMILES notation for pyrrolidin-1-ium-1-sulfonate?
The canonical SMILES for pyrrolidin-1-ium-1-sulfonate is O=S(=O)([O-])[NH+]1CCCC1.
What is the InChIKey of pyrrolidin-1-ium-1-sulfonate?
The InChIKey is KQBOUIWARNMUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO3S/c6-9(7,8)5-3-1-2-4-5/h1-4H2,(H,6,7,8).
What are the key properties of pyrrolidin-1-ium-1-sulfonate?
pyrrolidin-1-ium-1-sulfonate has a molecular weight of 151.19 g/mol, XLogP of -1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-ium-1-sulfonate is sourced from PubChem (CID 70432852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).