2-azabicyclo[2.2.2]octane;4-methylbenzenesulfonic acid

C14H21NO3S — CID 11403348

IUPAC2-azabicyclo[2.2.2]octane;4-methylbenzenesulfonic acid
SMILESC1CC2CCC1CN2.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H13N.C7H8O3S/c1-3-7-4-2-6(1)5-8-7;1-6-2-4-7(5-3-6)11(8,9)10/h6-8H,1-5H2;2-5H,1H3,(H,8,9,10)
InChIKeyAGAOSDWXRZPAAZ-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.39
Rot. Bonds1

About 2-azabicyclo[2.2.2]octane;4-methylbenzenesulfonic acid

2-azabicyclo[2.2.2]octane;4-methylbenzenesulfonic acid (PubChem CID 11403348) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 2-azabicyclo[2.2.2]octane;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-azabicyclo[2.2.2]octane;4-methylbenzenesulfonic acid
PubChem CID11403348
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name2-azabicyclo[2.2.2]octane;4-methylbenzenesulfonic acid
SMILESC1CC2CCC1CN2.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H13N.C7H8O3S/c1-3-7-4-2-6(1)5-8-7;1-6-2-4-7(5-3-6)11(8,9)10/h6-8H,1-5H2;2-5H,1H3,(H,8,9,10)
InChIKeyAGAOSDWXRZPAAZ-UHFFFAOYSA-N
XLogP2.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-azabicyclo[2.2.2]octane;4-methylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzene;4-methylbenzenesulfonic acid
CID 22637252
4-methylbenzenesulfonic acid
CID 157221593
1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid)
CID 131887991
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
4-methylbenzenesulfonic acid;(3R)-pyrrolidin-3-ol
CID 86614635
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448

Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.2.2]octane;4-methylbenzenesulfonic acid?
The IUPAC name of 2-azabicyclo[2.2.2]octane;4-methylbenzenesulfonic acid (CID 11403348) is 2-azabicyclo[2.2.2]octane;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-azabicyclo[2.2.2]octane;4-methylbenzenesulfonic acid?
The canonical SMILES for 2-azabicyclo[2.2.2]octane;4-methylbenzenesulfonic acid is C1CC2CCC1CN2.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 2-azabicyclo[2.2.2]octane;4-methylbenzenesulfonic acid?
The InChIKey is AGAOSDWXRZPAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N.C7H8O3S/c1-3-7-4-2-6(1)5-8-7;1-6-2-4-7(5-3-6)11(8,9)10/h6-8H,1-5H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 2-azabicyclo[2.2.2]octane;4-methylbenzenesulfonic acid?
2-azabicyclo[2.2.2]octane;4-methylbenzenesulfonic acid has a molecular weight of 283.39 g/mol, XLogP of 2.39, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.2.2]octane;4-methylbenzenesulfonic acid is sourced from PubChem (CID 11403348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).