1-azabicyclo[2.2.2]octan-3-yl benzenesulfonate

C13H17NO3S — CID 3249917

IUPAC1-azabicyclo[2.2.2]octan-3-yl benzenesulfonate
SMILESO=S(=O)(OC1CN2CCC1CC2)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
InChIKeyFJASYYACMTUWRJ-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.49
Rot. Bonds3

About 1-azabicyclo[2.2.2]octan-3-yl benzenesulfonate

1-azabicyclo[2.2.2]octan-3-yl benzenesulfonate (PubChem CID 3249917) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl benzenesulfonate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl benzenesulfonate
PubChem CID3249917
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl benzenesulfonate
SMILESO=S(=O)(OC1CN2CCC1CC2)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
InChIKeyFJASYYACMTUWRJ-UHFFFAOYSA-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 1-azabicyclo[2.2.2]octan-3-yl benzenesulfonate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl benzenesulfonate (CID 3249917) is 1-azabicyclo[2.2.2]octan-3-yl benzenesulfonate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl benzenesulfonate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl benzenesulfonate is O=S(=O)(OC1CN2CCC1CC2)c1ccccc1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl benzenesulfonate?
The InChIKey is FJASYYACMTUWRJ-UHFFFAOYSA-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.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl benzenesulfonate?
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 1-azabicyclo[2.2.2]octan-3-yl benzenesulfonate is sourced from PubChem (CID 3249917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).