1-azabicyclo[2.2.2]octan-4-ol;4-methylbenzenesulfonic acid

C14H21NO4S — CID 22375657

IUPAC1-azabicyclo[2.2.2]octan-4-ol;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.OC12CCN(CC1)CC2
InChIInChI=1S/C7H13NO.C7H8O3S/c9-7-1-4-8(5-2-7)6-3-7;1-6-2-4-7(5-3-6)11(8,9)10/h9H,1-6H2;2-5H,1H3,(H,8,9,10)
InChIKeyBYAOHXRBTVQCID-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.46
Rot. Bonds1

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

1-azabicyclo[2.2.2]octan-4-ol;4-methylbenzenesulfonic acid (PubChem CID 22375657) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-4-ol;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-4-ol;4-methylbenzenesulfonic acid
PubChem CID22375657
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name1-azabicyclo[2.2.2]octan-4-ol;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.OC12CCN(CC1)CC2
InChIInChI=1S/C7H13NO.C7H8O3S/c9-7-1-4-8(5-2-7)6-3-7;1-6-2-4-7(5-3-6)11(8,9)10/h9H,1-6H2;2-5H,1H3,(H,8,9,10)
InChIKeyBYAOHXRBTVQCID-UHFFFAOYSA-N
XLogP1.46
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-4-ol;4-methylbenzenesulfonic acid?
The IUPAC name of 1-azabicyclo[2.2.2]octan-4-ol;4-methylbenzenesulfonic acid (CID 22375657) is 1-azabicyclo[2.2.2]octan-4-ol;4-methylbenzenesulfonic acid.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-4-ol;4-methylbenzenesulfonic acid?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-4-ol;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.OC12CCN(CC1)CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-4-ol;4-methylbenzenesulfonic acid?
The InChIKey is BYAOHXRBTVQCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO.C7H8O3S/c9-7-1-4-8(5-2-7)6-3-7;1-6-2-4-7(5-3-6)11(8,9)10/h9H,1-6H2;2-5H,1H3,(H,8,9,10).
What are the key properties of 1-azabicyclo[2.2.2]octan-4-ol;4-methylbenzenesulfonic acid?
1-azabicyclo[2.2.2]octan-4-ol;4-methylbenzenesulfonic acid has a molecular weight of 299.39 g/mol, XLogP of 1.46, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-4-ol;4-methylbenzenesulfonic acid is sourced from PubChem (CID 22375657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).