Basic information
- Standard SMILES
Cc1ccc(S(=O)(=O)N2CCOc3ccc([N+](=O)[O-])cc3OCC2)cc1- InChIKey
KGUUFVQBOZIRCG-UHFFFAOYSA-N- Molecular formula
- C17H18N2O6S
- Average molar mass
- 378.4 g/mol
Names & identifiers
- Preferred name
- 4-[(4-Methylphenyl)sulfonyl]-9-nitro-3,4,5,6-tetrahydro-2H-1,7,4-benzodioxazonine
- IUPAC
- 4-(4-methylphenyl)sulfonyl-9-nitro-2,3,5,6-tetrahydro-1,7,4-benzodioxazonine
Names & synonyms
SCHEMBL7437617KGUUFVQBOZIRCG-UHFFFAOYSA-N4-[(4-Methylphenyl)sulfonyl]-9-nitro-3,4,5,6-tetrahydro-2H-1,7,4-benzodioxazonine
Database identifiers
- PubChem CID
- 14856355
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 2
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 579
Related reactions
3 records
Compound notes
Loading…