1-azabicyclo[2.2.2]octan-3-one;4-methylbenzenesulfonic acid

C14H19NO4S — CID 86202356

IUPAC1-azabicyclo[2.2.2]octan-3-one;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C1CN2CCC1CC2
InChIInChI=1S/C7H11NO.C7H8O3S/c9-7-5-8-3-1-6(7)2-4-8;1-6-2-4-7(5-3-6)11(8,9)10/h6H,1-5H2;2-5H,1H3,(H,8,9,10)
InChIKeyLHQSPLRHEMMENJ-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.52
Rot. Bonds1

About 1-azabicyclo[2.2.2]octan-3-one;4-methylbenzenesulfonic acid

1-azabicyclo[2.2.2]octan-3-one;4-methylbenzenesulfonic acid (PubChem CID 86202356) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-one;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-one;4-methylbenzenesulfonic acid
PubChem CID86202356
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name1-azabicyclo[2.2.2]octan-3-one;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.O=C1CN2CCC1CC2
InChIInChI=1S/C7H11NO.C7H8O3S/c9-7-5-8-3-1-6(7)2-4-8;1-6-2-4-7(5-3-6)11(8,9)10/h6H,1-5H2;2-5H,1H3,(H,8,9,10)
InChIKeyLHQSPLRHEMMENJ-UHFFFAOYSA-N
XLogP1.52
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-Methylbenzenesulfonyl)piperidin-3-one
CID 11010489
1-{1-[(4-Methylphenyl)sulfonyl]piperidin-4-yl}ethanone
CID 55256629
1-[1-(4-Methylphenyl)sulfonylpiperidin-4-yl]propan-1-one
CID 84581557
5-Methyl-1-(4-methylphenyl)sulfonylpiperidin-3-one
CID 13015124
2,2-Dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-one
CID 15638963
4-Methylbenzenesulfonic acid;methyl-tris(2-oxopropyl)azanium
CID 21454748
1-Azabicyclo[2.2.2]octan-4-ol;4-methylbenzenesulfonic acid
CID 22375657
[2-(Hydroxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl 4-methylbenzenesulfonate
CID 58899540
1-(4-Propan-2-ylphenyl)sulfonylpiperidin-3-one
CID 71078929
4-Methylbenzenesulfonate;1-propan-2-ylpiperidin-1-ium-3-one
CID 87565304
(3-Oxo-1-propan-2-ylpiperidin-1-ium-1-yl) 4-methylbenzenesulfonate
CID 87565306
4-Methylbenzenesulfonate;1-propylpiperidin-1-ium-3-one
CID 87565386

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-one;4-methylbenzenesulfonic acid?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-one;4-methylbenzenesulfonic acid (CID 86202356) is 1-azabicyclo[2.2.2]octan-3-one;4-methylbenzenesulfonic acid.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-one;4-methylbenzenesulfonic acid?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-one;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.O=C1CN2CCC1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-one;4-methylbenzenesulfonic acid?
The InChIKey is LHQSPLRHEMMENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO.C7H8O3S/c9-7-5-8-3-1-6(7)2-4-8;1-6-2-4-7(5-3-6)11(8,9)10/h6H,1-5H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 1-azabicyclo[2.2.2]octan-3-one;4-methylbenzenesulfonic acid?
1-azabicyclo[2.2.2]octan-3-one;4-methylbenzenesulfonic acid has a molecular weight of 297.38 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-one;4-methylbenzenesulfonic acid is sourced from PubChem (CID 86202356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).