[(3R)-1-azabicyclo[2.2.2]octan-3-yl] benzenesulfonate

C13H17NO3S — CID 7182633

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] benzenesulfonate
SMILESO=S(=O)(O[C@H]1CN2CCC1CC2)c1ccccc1
InChIInChI=1S/C13H17NO3S/c15-18(16,12-4-2-1-3-5-12)17-13-10-14-8-6-11(13)7-9-14/h1-5,11,13H,6-10H2/t13-/m0/s1
InChIKeyFJASYYACMTUWRJ-ZDUSSCGKSA-N
MW267.35 g/mol
LogP1.49
Rot. Bonds3

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] benzenesulfonate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] benzenesulfonate (PubChem CID 7182633) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] benzenesulfonate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] benzenesulfonate
PubChem CID7182633
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] benzenesulfonate
SMILESO=S(=O)(O[C@H]1CN2CCC1CC2)c1ccccc1
InChIInChI=1S/C13H17NO3S/c15-18(16,12-4-2-1-3-5-12)17-13-10-14-8-6-11(13)7-9-14/h1-5,11,13H,6-10H2/t13-/m0/s1
InChIKeyFJASYYACMTUWRJ-ZDUSSCGKSA-N
XLogP1.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.49
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 [(3R)-1-azabicyclo[2.2.2]octan-3-yl] benzenesulfonate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] benzenesulfonate (CID 7182633) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] benzenesulfonate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] benzenesulfonate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] benzenesulfonate is O=S(=O)(O[C@H]1CN2CCC1CC2)c1ccccc1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] benzenesulfonate?
The InChIKey is FJASYYACMTUWRJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17NO3S/c15-18(16,12-4-2-1-3-5-12)17-13-10-14-8-6-11(13)7-9-14/h1-5,11,13H,6-10H2/t13-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] benzenesulfonate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] benzenesulfonate has a molecular weight of 267.35 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] benzenesulfonate is sourced from PubChem (CID 7182633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).