Basic information
- Standard SMILES
CC1CC(=O)C(C(=O)c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])C(=O)C1(C)C- InChIKey
FJZNSAVAAMNSKZ-UHFFFAOYSA-N- Molecular formula
- C17H19NO7S
- Average molar mass
- 381.4 g/mol
Names & identifiers
- Preferred name
- 4,4,5-Trimethyl-2-(2-nitro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione
- IUPAC
- 4,4,5-trimethyl-2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione
Names & synonyms
SCHEMBL10338036FJZNSAVAAMNSKZ-UHFFFAOYSA-N4,4,5-Trimethyl-2-(2-nitro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione
Database identifiers
- PubChem CID
- 14823736
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 140 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 744
Related reactions
2 records
Compound notes
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