(1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl) 4-methylbenzenesulfonate

C14H19NO4S — CID 15521092

IUPAC(1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C[N+]3([O-])CCC2CC3)cc1
InChIInChI=1S/C14H19NO4S/c1-11-2-4-13(5-3-11)20(17,18)19-14-10-15(16)8-6-12(14)7-9-15/h2-5,12,14H,6-10H2,1H3
InChIKeyGSAGKNGJAHACAH-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.81
Rot. Bonds3

About (1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl) 4-methylbenzenesulfonate

(1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl) 4-methylbenzenesulfonate (PubChem CID 15521092) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is (1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl) 4-methylbenzenesulfonate
PubChem CID15521092
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name(1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C[N+]3([O-])CCC2CC3)cc1
InChIInChI=1S/C14H19NO4S/c1-11-2-4-13(5-3-11)20(17,18)19-14-10-15(16)8-6-12(14)7-9-15/h2-5,12,14H,6-10H2,1H3
InChIKeyGSAGKNGJAHACAH-UHFFFAOYSA-N
XLogP1.81
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

3-Quinuclidyl p-toluenesulfonate hydrochloride
CID 3056889
1-[2-(4-Iodophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-ol;4-methylbenzenesulfonate
CID 162320387
(3R)-1-azabicyclo[2.2.2]octan-3-yl 4-methylbenzene-1-sulfonate
CID 3246366
1-Methylpiperidin-4-yl 4-methylbenzenesulfonate
CID 287333
1-Azabicyclo[2.2.2]oct-3-yl 4-methylbenzenesulfonate
CID 418423
3-Phenylsulphonyloxy-quinuclidine
CID 3249917
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] benzenesulfonate
CID 7182633
Quinuclidin-4-ylmethyl 4-methylbenzenesulfonate
CID 71676541
[5-Methyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] nitrate
CID 135017009
1-Azoniabicyclo[2.2.2]octan-3-yl 4-methylbenzenesulfonate chloride
CID 5351943
1-Methyl-3-{[(4-methylphenyl)sulfonyl]oxy}-1-azoniabicyclo[2.2.2]octane
CID 3769634
[1-(4-Methylphenyl)sulfonylpiperidin-3-yl] 4-methylbenzenesulfonate
CID 13607945

Frequently Asked Questions

What is the IUPAC name of (1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl) 4-methylbenzenesulfonate?
The IUPAC name of (1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl) 4-methylbenzenesulfonate (CID 15521092) is (1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2C[N+]3([O-])CCC2CC3)cc1.
What is the InChIKey of (1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl) 4-methylbenzenesulfonate?
The InChIKey is GSAGKNGJAHACAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-11-2-4-13(5-3-11)20(17,18)19-14-10-15(16)8-6-12(14)7-9-15/h2-5,12,14H,6-10H2,1H3.
What are the key properties of (1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl) 4-methylbenzenesulfonate?
(1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl) 4-methylbenzenesulfonate has a molecular weight of 297.38 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxido-1-azoniabicyclo[2.2.2]octan-3-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 15521092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).