3-{[(4-Methylphenyl)sulfonyl]oxy}-1-(4-nitrobenzyl)-1-azoniabicyclo[2.2.2]octane
Basic information
- CAS
1026763-79-0- Standard SMILES
Cc1ccc(S(=O)(=O)OC2C[N+]3(Cc4ccc([N+](=O)[O-])cc4)CCC2CC3)cc1- InChIKey
COYZJCMJAOUPMW-UHFFFAOYSA-N- Molecular formula
- C21H25N2O5S+
- Average molar mass
- 417.5 g/mol
- Monoisotopic mass
- 417.14841808
Names & identifiers
- Preferred name
- 3-{[(4-Methylphenyl)sulfonyl]oxy}-1-(4-nitrobenzyl)-1-azoniabicyclo[2.2.2]octane
- IUPAC
- [1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 4-methylbenzenesulfonate
Names & synonyms
3-{[(4-methylphenyl)sulfonyl]oxy}-1-(4-nitrobenzyl)-1-azoniabicyclo[2.2.2]octane1026763-79-0DTXSID301124585STK697914AKOS005521246AKOS0374787853-[[(4-Methylphenyl)sulfonyl]oxy]-1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octane3-[(4-Methylbenzene-1-sulfonyl)oxy]-1-[(4-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-1-ium
Database identifiers
- CAS
1026763-79-0- PubChem CID
- 4299878
- DTXSID
DTXSID301124585
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 97.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 1
- Complexity
- 677
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…