2-(1-methylpyrrolidin-1-ium-1-yl)ethyl methanesulfonate

C8H18NO3S+ — CID 89415078

IUPAC2-(1-methylpyrrolidin-1-ium-1-yl)ethyl methanesulfonate
SMILESC[N+]1(CCOS(C)(=O)=O)CCCC1
InChIInChI=1S/C8H18NO3S/c1-9(5-3-4-6-9)7-8-12-13(2,10)11/h3-8H2,1-2H3/q+1
InChIKeyXYBHJMKHOZSMHV-UHFFFAOYSA-N
MW208.30 g/mol
LogP0.20
Rot. Bonds4

About 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl methanesulfonate

2-(1-methylpyrrolidin-1-ium-1-yl)ethyl methanesulfonate (PubChem CID 89415078) has the molecular formula C8H18NO3S+ and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(1-methylpyrrolidin-1-ium-1-yl)ethyl methanesulfonate
PubChem CID89415078
Molecular FormulaC8H18NO3S+
Molecular Weight208.30 g/mol
Exact Mass208.10
IUPAC Name2-(1-methylpyrrolidin-1-ium-1-yl)ethyl methanesulfonate
SMILESC[N+]1(CCOS(C)(=O)=O)CCCC1
InChIInChI=1S/C8H18NO3S/c1-9(5-3-4-6-9)7-8-12-13(2,10)11/h3-8H2,1-2H3/q+1
InChIKeyXYBHJMKHOZSMHV-UHFFFAOYSA-N
XLogP0.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl methanesulfonate?
The IUPAC name of 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl methanesulfonate (CID 89415078) is 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl methanesulfonate.
What is the SMILES notation for 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl methanesulfonate?
The canonical SMILES for 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl methanesulfonate is C[N+]1(CCOS(C)(=O)=O)CCCC1.
What is the InChIKey of 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl methanesulfonate?
The InChIKey is XYBHJMKHOZSMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18NO3S/c1-9(5-3-4-6-9)7-8-12-13(2,10)11/h3-8H2,1-2H3/q+1.
What are the key properties of 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl methanesulfonate?
2-(1-methylpyrrolidin-1-ium-1-yl)ethyl methanesulfonate has a molecular weight of 208.30 g/mol, XLogP of 0.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl methanesulfonate is sourced from PubChem (CID 89415078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).