1-azabicyclo[2.2.2]octan-3-yl methanesulfonate;hydrochloride

C8H16ClNO3S — CID 17368346

IUPAC1-azabicyclo[2.2.2]octan-3-yl methanesulfonate;hydrochloride
SMILESCS(=O)(=O)OC1CN2CCC1CC2.Cl
InChIInChI=1S/C8H15NO3S.ClH/c1-13(10,11)12-8-6-9-4-2-7(8)3-5-9;/h7-8H,2-6H2,1H3;1H
InChIKeyCPTUNXAQAICSLU-UHFFFAOYSA-N
MW241.74 g/mol
LogP0.48
Rot. Bonds2

About 1-azabicyclo[2.2.2]octan-3-yl methanesulfonate;hydrochloride

1-azabicyclo[2.2.2]octan-3-yl methanesulfonate;hydrochloride (PubChem CID 17368346) has the molecular formula C8H16ClNO3S and a molecular weight of 241.74 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl methanesulfonate;hydrochloride.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl methanesulfonate;hydrochloride
PubChem CID17368346
Molecular FormulaC8H16ClNO3S
Molecular Weight241.74 g/mol
Exact Mass241.05
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl methanesulfonate;hydrochloride
SMILESCS(=O)(=O)OC1CN2CCC1CC2.Cl
InChIInChI=1S/C8H15NO3S.ClH/c1-13(10,11)12-8-6-9-4-2-7(8)3-5-9;/h7-8H,2-6H2,1H3;1H
InChIKeyCPTUNXAQAICSLU-UHFFFAOYSA-N
XLogP0.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.74
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl methanesulfonate;hydrochloride?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl methanesulfonate;hydrochloride (CID 17368346) is 1-azabicyclo[2.2.2]octan-3-yl methanesulfonate;hydrochloride.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl methanesulfonate;hydrochloride?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl methanesulfonate;hydrochloride is CS(=O)(=O)OC1CN2CCC1CC2.Cl.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl methanesulfonate;hydrochloride?
The InChIKey is CPTUNXAQAICSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S.ClH/c1-13(10,11)12-8-6-9-4-2-7(8)3-5-9;/h7-8H,2-6H2,1H3;1H.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl methanesulfonate;hydrochloride?
1-azabicyclo[2.2.2]octan-3-yl methanesulfonate;hydrochloride has a molecular weight of 241.74 g/mol, XLogP of 0.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl methanesulfonate;hydrochloride is sourced from PubChem (CID 17368346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).