1-azoniabicyclo[2.2.2]octan-3-yl 4-methylbenzenesulfonate chloride

C14H20ClNO3S — CID 5351943

IUPAC1-azoniabicyclo[2.2.2]octan-3-yl 4-methylbenzenesulfonate chloride
SMILESCc1ccc(S(=O)(=O)OC2C[NH+]3CCC2CC3)cc1.[Cl-]
InChIInChI=1S/C14H19NO3S.ClH/c1-11-2-4-13(5-3-11)19(16,17)18-14-10-15-8-6-12(14)7-9-15;/h2-5,12,14H,6-10H2,1H3;1H
InChIKeyDUXKLZUKUZWKTF-UHFFFAOYSA-N
MW317.84 g/mol
LogP-2.62
Rot. Bonds3

About 1-azoniabicyclo[2.2.2]octan-3-yl 4-methylbenzenesulfonate chloride

1-azoniabicyclo[2.2.2]octan-3-yl 4-methylbenzenesulfonate chloride (PubChem CID 5351943) has the molecular formula C14H20ClNO3S and a molecular weight of 317.84 g/mol. Its IUPAC name is 1-azoniabicyclo[2.2.2]octan-3-yl 4-methylbenzenesulfonate chloride.

Molecular Properties

Compound Name1-azoniabicyclo[2.2.2]octan-3-yl 4-methylbenzenesulfonate chloride
PubChem CID5351943
Molecular FormulaC14H20ClNO3S
Molecular Weight317.84 g/mol
Exact Mass317.09
IUPAC Name1-azoniabicyclo[2.2.2]octan-3-yl 4-methylbenzenesulfonate chloride
SMILESCc1ccc(S(=O)(=O)OC2C[NH+]3CCC2CC3)cc1.[Cl-]
InChIInChI=1S/C14H19NO3S.ClH/c1-11-2-4-13(5-3-11)19(16,17)18-14-10-15-8-6-12(14)7-9-15;/h2-5,12,14H,6-10H2,1H3;1H
InChIKeyDUXKLZUKUZWKTF-UHFFFAOYSA-N
XLogP-2.62
TPSA47.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 5-2.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1-azoniabicyclo[2.2.2]octan-3-yl 4-methylbenzenesulfonate chloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-azoniabicyclo[2.2.2]octan-3-yl 4-methylbenzenesulfonate chloride?
The IUPAC name of 1-azoniabicyclo[2.2.2]octan-3-yl 4-methylbenzenesulfonate chloride (CID 5351943) is 1-azoniabicyclo[2.2.2]octan-3-yl 4-methylbenzenesulfonate chloride.
What is the SMILES notation for 1-azoniabicyclo[2.2.2]octan-3-yl 4-methylbenzenesulfonate chloride?
The canonical SMILES for 1-azoniabicyclo[2.2.2]octan-3-yl 4-methylbenzenesulfonate chloride is Cc1ccc(S(=O)(=O)OC2C[NH+]3CCC2CC3)cc1.[Cl-].
What is the InChIKey of 1-azoniabicyclo[2.2.2]octan-3-yl 4-methylbenzenesulfonate chloride?
The InChIKey is DUXKLZUKUZWKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S.ClH/c1-11-2-4-13(5-3-11)19(16,17)18-14-10-15-8-6-12(14)7-9-15;/h2-5,12,14H,6-10H2,1H3;1H.
What are the key properties of 1-azoniabicyclo[2.2.2]octan-3-yl 4-methylbenzenesulfonate chloride?
1-azoniabicyclo[2.2.2]octan-3-yl 4-methylbenzenesulfonate chloride has a molecular weight of 317.84 g/mol, XLogP of -2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azoniabicyclo[2.2.2]octan-3-yl 4-methylbenzenesulfonate chloride is sourced from PubChem (CID 5351943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).