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

C8H18ClNO3S — CID 89415077

IUPAC2-(1-methylpyrrolidin-1-ium-1-yl)ethyl methanesulfonate chloride
SMILESC[N+]1(CCOS(C)(=O)=O)CCCC1.[Cl-]
InChIInChI=1S/C8H18NO3S.ClH/c1-9(5-3-4-6-9)7-8-12-13(2,10)11;/h3-8H2,1-2H3;1H/q+1;/p-1
InChIKeyBPSFARXYWOJZAL-UHFFFAOYSA-M
MW243.76 g/mol
LogP-2.79
Rot. Bonds4

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

2-(1-methylpyrrolidin-1-ium-1-yl)ethyl methanesulfonate chloride (PubChem CID 89415077) has the molecular formula C8H18ClNO3S and a molecular weight of 243.76 g/mol. Its IUPAC name is 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl methanesulfonate chloride.

Molecular Properties

Compound Name2-(1-methylpyrrolidin-1-ium-1-yl)ethyl methanesulfonate chloride
PubChem CID89415077
Molecular FormulaC8H18ClNO3S
Molecular Weight243.76 g/mol
Exact Mass243.07
IUPAC Name2-(1-methylpyrrolidin-1-ium-1-yl)ethyl methanesulfonate chloride
SMILESC[N+]1(CCOS(C)(=O)=O)CCCC1.[Cl-]
InChIInChI=1S/C8H18NO3S.ClH/c1-9(5-3-4-6-9)7-8-12-13(2,10)11;/h3-8H2,1-2H3;1H/q+1;/p-1
InChIKeyBPSFARXYWOJZAL-UHFFFAOYSA-M
XLogP-2.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.76
LogP ≤ 5-2.79
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 chloride?
The IUPAC name of 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl methanesulfonate chloride (CID 89415077) is 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl methanesulfonate chloride.
What is the SMILES notation for 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl methanesulfonate chloride?
The canonical SMILES for 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl methanesulfonate chloride is C[N+]1(CCOS(C)(=O)=O)CCCC1.[Cl-].
What is the InChIKey of 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl methanesulfonate chloride?
The InChIKey is BPSFARXYWOJZAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18NO3S.ClH/c1-9(5-3-4-6-9)7-8-12-13(2,10)11;/h3-8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl methanesulfonate chloride?
2-(1-methylpyrrolidin-1-ium-1-yl)ethyl methanesulfonate chloride has a molecular weight of 243.76 g/mol, XLogP of -2.79, 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 chloride is sourced from PubChem (CID 89415077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).