1-azabicyclo[2.2.2]octan-2-yl methanesulfonate

C8H15NO3S — CID 141137607

IUPAC1-azabicyclo[2.2.2]octan-2-yl methanesulfonate
SMILESCS(=O)(=O)OC1CC2CCN1CC2
InChIInChI=1S/C8H15NO3S/c1-13(10,11)12-8-6-7-2-4-9(8)5-3-7/h7-8H,2-6H2,1H3
InChIKeyIGVPVVRQUGGXPE-UHFFFAOYSA-N
MW205.28 g/mol
LogP0.40
Rot. Bonds2

About 1-azabicyclo[2.2.2]octan-2-yl methanesulfonate

1-azabicyclo[2.2.2]octan-2-yl methanesulfonate (PubChem CID 141137607) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-2-yl methanesulfonate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-2-yl methanesulfonate
PubChem CID141137607
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name1-azabicyclo[2.2.2]octan-2-yl methanesulfonate
SMILESCS(=O)(=O)OC1CC2CCN1CC2
InChIInChI=1S/C8H15NO3S/c1-13(10,11)12-8-6-7-2-4-9(8)5-3-7/h7-8H,2-6H2,1H3
InChIKeyIGVPVVRQUGGXPE-UHFFFAOYSA-N
XLogP0.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.40
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-2-yl methanesulfonate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-2-yl methanesulfonate (CID 141137607) is 1-azabicyclo[2.2.2]octan-2-yl methanesulfonate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-2-yl methanesulfonate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-2-yl methanesulfonate is CS(=O)(=O)OC1CC2CCN1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-2-yl methanesulfonate?
The InChIKey is IGVPVVRQUGGXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-13(10,11)12-8-6-7-2-4-9(8)5-3-7/h7-8H,2-6H2,1H3.
What are the key properties of 1-azabicyclo[2.2.2]octan-2-yl methanesulfonate?
1-azabicyclo[2.2.2]octan-2-yl methanesulfonate has a molecular weight of 205.28 g/mol, XLogP of 0.40, 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-2-yl methanesulfonate is sourced from PubChem (CID 141137607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).