1-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate

C8H17NO3S — CID 153327988

IUPAC1-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)[O-].C[NH+]1CCCC1
InChIInChI=1S/C5H11N.C3H6O3S/c1-6-4-2-3-5-6;1-2-3-7(4,5)6/h2-5H2,1H3;2H,1,3H2,(H,4,5,6)
InChIKeyLGEUQFIUMSLSIR-UHFFFAOYSA-N
MW207.29 g/mol
LogP-0.99
Rot. Bonds2

About 1-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate

1-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate (PubChem CID 153327988) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is 1-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate.

Molecular Properties

Compound Name1-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate
PubChem CID153327988
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name1-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)[O-].C[NH+]1CCCC1
InChIInChI=1S/C5H11N.C3H6O3S/c1-6-4-2-3-5-6;1-2-3-7(4,5)6/h2-5H2,1H3;2H,1,3H2,(H,4,5,6)
InChIKeyLGEUQFIUMSLSIR-UHFFFAOYSA-N
XLogP-0.99
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate?
The IUPAC name of 1-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate (CID 153327988) is 1-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate.
What is the SMILES notation for 1-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate?
The canonical SMILES for 1-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate is C=CCS(=O)(=O)[O-].C[NH+]1CCCC1.
What is the InChIKey of 1-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate?
The InChIKey is LGEUQFIUMSLSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N.C3H6O3S/c1-6-4-2-3-5-6;1-2-3-7(4,5)6/h2-5H2,1H3;2H,1,3H2,(H,4,5,6).
What are the key properties of 1-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate?
1-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate has a molecular weight of 207.29 g/mol, XLogP of -0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate is sourced from PubChem (CID 153327988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).