Basic information
- CAS
59921-62-9- Standard SMILES
CCCCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1SC1=NC=NC2=NC=NC21- InChIKey
WLGDCCXMPTZPAQ-UHFFFAOYSA-N- Molecular formula
- C16H14N6O6S
- Average molar mass
- 418.4 g/mol
- Monoisotopic mass
- 418.06955336
Names & identifiers
- Preferred name
- butyl 3,5-dinitro-2-(5H-purin-6-ylsulfanyl)benzoate
- IUPAC
- butyl 3,5-dinitro-2-(5H-purin-6-ylsulfanyl)benzoate
Names & synonyms
butyl 3,5-dinitro-2-(5H-purin-6-ylsulfanyl)benzoateDTXSID30330327Butyl 3,5-dinitro-2-[(5H-purin-6-yl)sulfanyl]benzoate
Database identifiers
- CAS
59921-62-9- PubChem CID
- 428896
- DTXSID
DTXSID30330327
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 193 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 801
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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