1-azabicyclo[2.2.2]octan-4-ylmethyl 4-methylbenzenesulfonate

C15H21NO3S — CID 71676541

IUPAC1-azabicyclo[2.2.2]octan-4-ylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC23CCN(CC2)CC3)cc1
InChIInChI=1S/C15H21NO3S/c1-13-2-4-14(5-3-13)20(17,18)19-12-15-6-9-16(10-7-15)11-8-15/h2-5H,6-12H2,1H3
InChIKeyQEXVWOAHTHPLCM-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.19
Rot. Bonds4

About 1-azabicyclo[2.2.2]octan-4-ylmethyl 4-methylbenzenesulfonate

1-azabicyclo[2.2.2]octan-4-ylmethyl 4-methylbenzenesulfonate (PubChem CID 71676541) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-4-ylmethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-4-ylmethyl 4-methylbenzenesulfonate
PubChem CID71676541
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name1-azabicyclo[2.2.2]octan-4-ylmethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC23CCN(CC2)CC3)cc1
InChIInChI=1S/C15H21NO3S/c1-13-2-4-14(5-3-13)20(17,18)19-12-15-6-9-16(10-7-15)11-8-15/h2-5H,6-12H2,1H3
InChIKeyQEXVWOAHTHPLCM-UHFFFAOYSA-N
XLogP2.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.19
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-4-ylmethyl 4-methylbenzenesulfonate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-4-ylmethyl 4-methylbenzenesulfonate (CID 71676541) is 1-azabicyclo[2.2.2]octan-4-ylmethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-4-ylmethyl 4-methylbenzenesulfonate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-4-ylmethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC23CCN(CC2)CC3)cc1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-4-ylmethyl 4-methylbenzenesulfonate?
The InChIKey is QEXVWOAHTHPLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-13-2-4-14(5-3-13)20(17,18)19-12-15-6-9-16(10-7-15)11-8-15/h2-5H,6-12H2,1H3.
What are the key properties of 1-azabicyclo[2.2.2]octan-4-ylmethyl 4-methylbenzenesulfonate?
1-azabicyclo[2.2.2]octan-4-ylmethyl 4-methylbenzenesulfonate has a molecular weight of 295.40 g/mol, XLogP of 2.19, 4 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-4-ylmethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 71676541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).