(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl trifluoromethanesulfonate

C11H15F3O4S — CID 72806185

IUPAC(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl trifluoromethanesulfonate
SMILESCC1(C)C2CCC1(COS(=O)(=O)C(F)(F)F)C(=O)C2
InChIInChI=1S/C11H15F3O4S/c1-9(2)7-3-4-10(9,8(15)5-7)6-18-19(16,17)11(12,13)14/h7H,3-6H2,1-2H3
InChIKeyWJKOSOJTHPQANX-UHFFFAOYSA-N
MW300.30 g/mol
LogP2.25
Rot. Bonds3

About (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl trifluoromethanesulfonate

(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl trifluoromethanesulfonate (PubChem CID 72806185) has the molecular formula C11H15F3O4S and a molecular weight of 300.30 g/mol. Its IUPAC name is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl trifluoromethanesulfonate
PubChem CID72806185
Molecular FormulaC11H15F3O4S
Molecular Weight300.30 g/mol
Exact Mass300.06
IUPAC Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl trifluoromethanesulfonate
SMILESCC1(C)C2CCC1(COS(=O)(=O)C(F)(F)F)C(=O)C2
InChIInChI=1S/C11H15F3O4S/c1-9(2)7-3-4-10(9,8(15)5-7)6-18-19(16,17)11(12,13)14/h7H,3-6H2,1-2H3
InChIKeyWJKOSOJTHPQANX-UHFFFAOYSA-N
XLogP2.25
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 52.25
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 (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl trifluoromethanesulfonate?
The IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl trifluoromethanesulfonate (CID 72806185) is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl trifluoromethanesulfonate.
What is the SMILES notation for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl trifluoromethanesulfonate?
The canonical SMILES for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl trifluoromethanesulfonate is CC1(C)C2CCC1(COS(=O)(=O)C(F)(F)F)C(=O)C2.
What is the InChIKey of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl trifluoromethanesulfonate?
The InChIKey is WJKOSOJTHPQANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O4S/c1-9(2)7-3-4-10(9,8(15)5-7)6-18-19(16,17)11(12,13)14/h7H,3-6H2,1-2H3.
What are the key properties of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl trifluoromethanesulfonate?
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl trifluoromethanesulfonate has a molecular weight of 300.30 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl trifluoromethanesulfonate is sourced from PubChem (CID 72806185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).