2,2-dimethylcyclopentan-1-one;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate

C15H23F3O4S — CID 159312127

IUPAC2,2-dimethylcyclopentan-1-one;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate
SMILESCC1(C)CCC=C1OS(=O)(=O)C(F)(F)F.CC1(C)CCCC1=O
InChIInChI=1S/C8H11F3O3S.C7H12O/c1-7(2)5-3-4-6(7)14-15(12,13)8(9,10)11;1-7(2)5-3-4-6(7)8/h4H,3,5H2,1-2H3;3-5H2,1-2H3
InChIKeyLCRIHZQPCHQARP-UHFFFAOYSA-N
MW356.41 g/mol
LogP4.32
Rot. Bonds2

About 2,2-dimethylcyclopentan-1-one;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate

2,2-dimethylcyclopentan-1-one;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate (PubChem CID 159312127) has the molecular formula C15H23F3O4S and a molecular weight of 356.41 g/mol. Its IUPAC name is 2,2-dimethylcyclopentan-1-one;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name2,2-dimethylcyclopentan-1-one;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate
PubChem CID159312127
Molecular FormulaC15H23F3O4S
Molecular Weight356.41 g/mol
Exact Mass356.13
IUPAC Name2,2-dimethylcyclopentan-1-one;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate
SMILESCC1(C)CCC=C1OS(=O)(=O)C(F)(F)F.CC1(C)CCCC1=O
InChIInChI=1S/C8H11F3O3S.C7H12O/c1-7(2)5-3-4-6(7)14-15(12,13)8(9,10)11;1-7(2)5-3-4-6(7)8/h4H,3,5H2,1-2H3;3-5H2,1-2H3
InChIKeyLCRIHZQPCHQARP-UHFFFAOYSA-N
XLogP4.32
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylcyclopentan-1-one;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate?
The IUPAC name of 2,2-dimethylcyclopentan-1-one;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate (CID 159312127) is 2,2-dimethylcyclopentan-1-one;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for 2,2-dimethylcyclopentan-1-one;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate?
The canonical SMILES for 2,2-dimethylcyclopentan-1-one;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate is CC1(C)CCC=C1OS(=O)(=O)C(F)(F)F.CC1(C)CCCC1=O.
What is the InChIKey of 2,2-dimethylcyclopentan-1-one;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate?
The InChIKey is LCRIHZQPCHQARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O3S.C7H12O/c1-7(2)5-3-4-6(7)14-15(12,13)8(9,10)11;1-7(2)5-3-4-6(7)8/h4H,3,5H2,1-2H3;3-5H2,1-2H3.
What are the key properties of 2,2-dimethylcyclopentan-1-one;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate?
2,2-dimethylcyclopentan-1-one;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate has a molecular weight of 356.41 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylcyclopentan-1-one;(5,5-dimethylcyclopenten-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 159312127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).