Basic information
- CAS
62381-98-0- Standard SMILES
N#Cc1ccc(CS(=O)(=O)c2cccc[n+]2[O-])cc1- InChIKey
DZWHGWMCGXYGOB-UHFFFAOYSA-N- Molecular formula
- C13H10N2O3S
- Average molar mass
- 274.3 g/mol
- Monoisotopic mass
- 274.04121336
Names & identifiers
- Preferred name
- 4-[(1-Oxidopyridin-1-ium-2-yl)sulfonylmethyl]benzonitrile
- IUPAC
- 4-[(1-oxidopyridin-1-ium-2-yl)sulfonylmethyl]benzonitrile
Names & synonyms
4-[(1-oxidopyridin-1-ium-2-yl)sulfonylmethyl]benzonitrile62381-98-0DTXSID203333824-(1-Oxy-pyridine-2-sulfonylmethyl)-benzonitrile4-[(1-Oxo-1lambda~5~-pyridine-2-sulfonyl)methyl]benzonitrile
Database identifiers
- CAS
62381-98-0- PubChem CID
- 501124
- DTXSID
DTXSID20333382
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 91.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 440
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…