1-azoniabicyclo[2.2.2]octan-1-yl 4-methylbenzenesulfonate

C14H20NO3S+ — CID 87568143

IUPAC1-azoniabicyclo[2.2.2]octan-1-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[N+]23CCC(CC2)CC3)cc1
InChIInChI=1S/C14H20NO3S/c1-12-2-4-14(5-3-12)19(16,17)18-15-9-6-13(7-10-15)8-11-15/h2-5,13H,6-11H2,1H3/q+1
InChIKeyPGPWKZDEMRISAC-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.25
Rot. Bonds3

About 1-azoniabicyclo[2.2.2]octan-1-yl 4-methylbenzenesulfonate

1-azoniabicyclo[2.2.2]octan-1-yl 4-methylbenzenesulfonate (PubChem CID 87568143) has the molecular formula C14H20NO3S+ and a molecular weight of 282.38 g/mol. Its IUPAC name is 1-azoniabicyclo[2.2.2]octan-1-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-azoniabicyclo[2.2.2]octan-1-yl 4-methylbenzenesulfonate
PubChem CID87568143
Molecular FormulaC14H20NO3S+
Molecular Weight282.38 g/mol
Exact Mass282.12
IUPAC Name1-azoniabicyclo[2.2.2]octan-1-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[N+]23CCC(CC2)CC3)cc1
InChIInChI=1S/C14H20NO3S/c1-12-2-4-14(5-3-12)19(16,17)18-15-9-6-13(7-10-15)8-11-15/h2-5,13H,6-11H2,1H3/q+1
InChIKeyPGPWKZDEMRISAC-UHFFFAOYSA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-azoniabicyclo[2.2.2]octan-1-yl 4-methylbenzenesulfonate?
The IUPAC name of 1-azoniabicyclo[2.2.2]octan-1-yl 4-methylbenzenesulfonate (CID 87568143) is 1-azoniabicyclo[2.2.2]octan-1-yl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-azoniabicyclo[2.2.2]octan-1-yl 4-methylbenzenesulfonate?
The canonical SMILES for 1-azoniabicyclo[2.2.2]octan-1-yl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[N+]23CCC(CC2)CC3)cc1.
What is the InChIKey of 1-azoniabicyclo[2.2.2]octan-1-yl 4-methylbenzenesulfonate?
The InChIKey is PGPWKZDEMRISAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20NO3S/c1-12-2-4-14(5-3-12)19(16,17)18-15-9-6-13(7-10-15)8-11-15/h2-5,13H,6-11H2,1H3/q+1.
What are the key properties of 1-azoniabicyclo[2.2.2]octan-1-yl 4-methylbenzenesulfonate?
1-azoniabicyclo[2.2.2]octan-1-yl 4-methylbenzenesulfonate has a molecular weight of 282.38 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azoniabicyclo[2.2.2]octan-1-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 87568143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).