Basic information
- CAS
76881-19-1- Standard SMILES
CC1(C)CC(=O)C=C(OS(=O)(=O)C(F)(F)F)C1- InChIKey
UINBCLOSQYROKH-UHFFFAOYSA-N- Molecular formula
- C9H11F3O4S
- Average molar mass
- 272.24 g/mol
- Monoisotopic mass
- 272.03301449
Names & identifiers
- Preferred name
- (5,5-Dimethyl-3-oxocyclohexen-1-yl) trifluoromethanesulfonate
- IUPAC
- (5,5-dimethyl-3-oxocyclohexen-1-yl) trifluoromethanesulfonate
Names & synonyms
(5,5-dimethyl-3-oxocyclohexen-1-yl) trifluoromethanesulfonate76881-19-1DTXSID90314683RefChem:209319DTXCID702658065,5-dimethyl-3-oxocyclohex-1-en-1-yl trifluoromethanesulfonate5,5-dimethyl-3-trifluoromethylsulfonyloxycyclohex-2-en-1-oneNSC287438CHEMBL143271SCHEMBL1128010HS-5295NSC-287438
Show more names
DS-0088615,5-dimethyl-3-oxocyclohex-1-enyl trifluoromethanesulfonate5,5-Dimethyl-3-(trifluoromethylsulfonyloxy)cyclohex-2-en-1-one5,5-dimethyl-3-oxocyclohex-1-enyl trifluoro-methanesulfonate
Database identifiers
- CAS
76881-19-1- PubChem CID
- 323957
- DTXSID
DTXSID90314683- ChEMBL
CHEMBL143271- Nikkaji
- J531.651K
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 68.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 454
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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