(4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl) trifluoromethanesulfonate

C11H17F3O3S — CID 134895814

IUPAC(4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl) trifluoromethanesulfonate
SMILESCC12CCC(OS(=O)(=O)C(F)(F)F)(CC1)C2(C)C
InChIInChI=1S/C11H17F3O3S/c1-8(2)9(3)4-6-10(8,7-5-9)17-18(15,16)11(12,13)14/h4-7H2,1-3H3
InChIKeyBHFKAIXNNAMKRS-UHFFFAOYSA-N
MW286.31 g/mol
LogP3.21
Rot. Bonds2

About (4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl) trifluoromethanesulfonate

(4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl) trifluoromethanesulfonate (PubChem CID 134895814) has the molecular formula C11H17F3O3S and a molecular weight of 286.31 g/mol. Its IUPAC name is (4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl) trifluoromethanesulfonate
PubChem CID134895814
Molecular FormulaC11H17F3O3S
Molecular Weight286.31 g/mol
Exact Mass286.09
IUPAC Name(4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl) trifluoromethanesulfonate
SMILESCC12CCC(OS(=O)(=O)C(F)(F)F)(CC1)C2(C)C
InChIInChI=1S/C11H17F3O3S/c1-8(2)9(3)4-6-10(8,7-5-9)17-18(15,16)11(12,13)14/h4-7H2,1-3H3
InChIKeyBHFKAIXNNAMKRS-UHFFFAOYSA-N
XLogP3.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R,4S)-3,3-dimethyl-2,7-dioxo-1-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate
CID 101217855
(7,7-dimethylspiro[bicyclo[2.2.1]heptane-2,1'-cyclopropane]-1-yl) trifluoromethanesulfonate
CID 85265549
(4-methyl-1-bicyclo[2.2.2]octanyl)methyl trifluoromethanesulfonate
CID 167714957
propan-2-yl trifluoromethanesulfonate
CID 10877967
[3,5-bis(1-methylcyclopropyl)phenyl] trifluoromethanesulfonate
CID 543872
[2,2,3,3-tetrafluoro-4-(4-hydroxycyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] trifluoromethanesulfonate
CID 88566608
copper;methyl trifluoromethanesulfonate
CID 174775711
methyl trifluoromethanesulfonate;silver
CID 174859792
[(1R,4R,7S)-7-(chloromethyl)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate
CID 11393436
[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 87426255
(2,2-dimethyl-5-nitro-1,3-dioxan-5-yl)methyl trifluoromethanesulfonate
CID 139768368
(3-methyloxetan-3-yl)methyl trifluoromethanesulfonate
CID 88593992

Frequently Asked Questions

What is the IUPAC name of (4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl) trifluoromethanesulfonate?
The IUPAC name of (4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl) trifluoromethanesulfonate (CID 134895814) is (4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl) trifluoromethanesulfonate.
What is the SMILES notation for (4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl) trifluoromethanesulfonate?
The canonical SMILES for (4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl) trifluoromethanesulfonate is CC12CCC(OS(=O)(=O)C(F)(F)F)(CC1)C2(C)C.
What is the InChIKey of (4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl) trifluoromethanesulfonate?
The InChIKey is BHFKAIXNNAMKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O3S/c1-8(2)9(3)4-6-10(8,7-5-9)17-18(15,16)11(12,13)14/h4-7H2,1-3H3.
What are the key properties of (4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl) trifluoromethanesulfonate?
(4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl) trifluoromethanesulfonate has a molecular weight of 286.31 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl) trifluoromethanesulfonate is sourced from PubChem (CID 134895814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).