methanesulfonate;1-methylpyrrolidin-1-ium-2-one

C6H13NO4S — CID 121284344

IUPACmethanesulfonate;1-methylpyrrolidin-1-ium-2-one
SMILESCS(=O)(=O)[O-].C[NH+]1CCCC1=O
InChIInChI=1S/C5H9NO.CH4O3S/c1-6-4-2-3-5(6)7;1-5(2,3)4/h2-4H2,1H3;1H3,(H,2,3,4)
InChIKeyNTSJRFHRTPPSND-UHFFFAOYSA-N
MW195.24 g/mol
LogP-2.02
Rot. Bonds

About methanesulfonate;1-methylpyrrolidin-1-ium-2-one

methanesulfonate;1-methylpyrrolidin-1-ium-2-one (PubChem CID 121284344) has the molecular formula C6H13NO4S and a molecular weight of 195.24 g/mol. Its IUPAC name is methanesulfonate;1-methylpyrrolidin-1-ium-2-one.

Molecular Properties

Compound Namemethanesulfonate;1-methylpyrrolidin-1-ium-2-one
PubChem CID121284344
Molecular FormulaC6H13NO4S
Molecular Weight195.24 g/mol
Exact Mass195.06
IUPAC Namemethanesulfonate;1-methylpyrrolidin-1-ium-2-one
SMILESCS(=O)(=O)[O-].C[NH+]1CCCC1=O
InChIInChI=1S/C5H9NO.CH4O3S/c1-6-4-2-3-5(6)7;1-5(2,3)4/h2-4H2,1H3;1H3,(H,2,3,4)
InChIKeyNTSJRFHRTPPSND-UHFFFAOYSA-N
XLogP-2.02
TPSA78.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 5-2.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methanesulfonate;1-methylpyrrolidin-1-ium-2-one?
The IUPAC name of methanesulfonate;1-methylpyrrolidin-1-ium-2-one (CID 121284344) is methanesulfonate;1-methylpyrrolidin-1-ium-2-one.
What is the SMILES notation for methanesulfonate;1-methylpyrrolidin-1-ium-2-one?
The canonical SMILES for methanesulfonate;1-methylpyrrolidin-1-ium-2-one is CS(=O)(=O)[O-].C[NH+]1CCCC1=O.
What is the InChIKey of methanesulfonate;1-methylpyrrolidin-1-ium-2-one?
The InChIKey is NTSJRFHRTPPSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO.CH4O3S/c1-6-4-2-3-5(6)7;1-5(2,3)4/h2-4H2,1H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonate;1-methylpyrrolidin-1-ium-2-one?
methanesulfonate;1-methylpyrrolidin-1-ium-2-one has a molecular weight of 195.24 g/mol, XLogP of -2.02, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;1-methylpyrrolidin-1-ium-2-one is sourced from PubChem (CID 121284344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).