Basic information
- CAS
62382-00-7- Standard SMILES
CC(C)c1ccc(C(C)C)c(CS(=O)(=O)c2cccc[n+]2[O-])c1- InChIKey
OKJFPDSOGIGEKF-UHFFFAOYSA-N- Molecular formula
- C18H23NO3S
- Average molar mass
- 333.4 g/mol
- Monoisotopic mass
- 333.13986477
Names & identifiers
- Preferred name
- Pyridine, 2-[[[2,5-bis(1-methylethyl)phenyl]methyl]sulfonyl]-, 1-oxide
- IUPAC
- 2-[[2,5-di(propan-2-yl)phenyl]methylsulfonyl]-1-oxidopyridin-1-ium
Names & synonyms
62382-00-7Pyridine, 2-[[[2,5-bis(1-methylethyl)phenyl]methyl]sulfonyl]-, 1-oxideCHEMBL435225DTXSID303333532-(2,5-Diisopropyl-phenylmethanesulfonyl)-pyridine, 1-oxide2-[(2,5-diisopropylphenyl)methylsulfonyl]-1-oxido-pyridin-1-ium2-{[2,5-Di(propan-2-yl)phenyl]methanesulfonyl}-1-oxo-1lambda~5~-pyridine
Database identifiers
- CAS
62382-00-7- PubChem CID
- 501082
- DTXSID
DTXSID30333353- ChEMBL
CHEMBL435225
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 68 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 469
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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