3-Dimethylsulfoniobutan-2-yl(dimethyl)sulfanium;2,4,6-trinitrobenzenesulfonate
Basic information
- CAS
2026-33-7- Standard SMILES
CC(C(C)[S+](C)C)[S+](C)C.O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)[O-])c([N+](=O)[O-])c1- InChIKey
WAHDOOXYDBSRKI-UHFFFAOYSA-M- Molecular formula
- C14H22N3O9S3+
- Average molar mass
- 472.5 g/mol
- Monoisotopic mass
- 472.05181781
Names & identifiers
- Preferred name
- 3-Dimethylsulfoniobutan-2-yl(dimethyl)sulfanium;2,4,6-trinitrobenzenesulfonate
- IUPAC
- 3-dimethylsulfoniobutan-2-yl(dimethyl)sulfanium;2,4,6-trinitrobenzenesulfonate
Names & synonyms
2026-33-7DTXSID60712637NSC98264NSC-982643-dimethylsulfoniobutan-2-yl(dimethyl)sulfanium;2,4,6-trinitrobenzenesulfonate
Database identifiers
- CAS
2026-33-7- PubChem CID
- 54599110
- DTXSID
DTXSID60712637
Properties
Computed structural properties
- Topological polar surface area
- 205 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 3
- Heavy atoms
- 29
- Formal charge
- 1
- Complexity
- 534
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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