(7,7-dimethylspiro[bicyclo[2.2.1]heptane-2,1'-cyclopropane]-1-yl) trifluoromethanesulfonate

C12H17F3O3S — CID 85265549

IUPAC(7,7-dimethylspiro[bicyclo[2.2.1]heptane-2,1'-cyclopropane]-1-yl) trifluoromethanesulfonate
SMILESCC1(C)C2CCC1(OS(=O)(=O)C(F)(F)F)C1(CC1)C2
InChIInChI=1S/C12H17F3O3S/c1-9(2)8-3-4-11(9,10(7-8)5-6-10)18-19(16,17)12(13,14)15/h8H,3-7H2,1-2H3
InChIKeyIWBVLVMJVZRNOE-UHFFFAOYSA-N
MW298.33 g/mol
LogP3.21
Rot. Bonds2

About (7,7-dimethylspiro[bicyclo[2.2.1]heptane-2,1'-cyclopropane]-1-yl) trifluoromethanesulfonate

(7,7-dimethylspiro[bicyclo[2.2.1]heptane-2,1'-cyclopropane]-1-yl) trifluoromethanesulfonate (PubChem CID 85265549) has the molecular formula C12H17F3O3S and a molecular weight of 298.33 g/mol. Its IUPAC name is (7,7-dimethylspiro[bicyclo[2.2.1]heptane-2,1'-cyclopropane]-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(7,7-dimethylspiro[bicyclo[2.2.1]heptane-2,1'-cyclopropane]-1-yl) trifluoromethanesulfonate
PubChem CID85265549
Molecular FormulaC12H17F3O3S
Molecular Weight298.33 g/mol
Exact Mass298.09
IUPAC Name(7,7-dimethylspiro[bicyclo[2.2.1]heptane-2,1'-cyclopropane]-1-yl) trifluoromethanesulfonate
SMILESCC1(C)C2CCC1(OS(=O)(=O)C(F)(F)F)C1(CC1)C2
InChIInChI=1S/C12H17F3O3S/c1-9(2)8-3-4-11(9,10(7-8)5-6-10)18-19(16,17)12(13,14)15/h8H,3-7H2,1-2H3
InChIKeyIWBVLVMJVZRNOE-UHFFFAOYSA-N
XLogP3.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
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
(4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl) trifluoromethanesulfonate
CID 134895814
[(1R,4S)-4-methyl-2-methylidene-1-bicyclo[4.1.0]heptanyl] trifluoromethanesulfonate
CID 162597522
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] trifluoromethanesulfonate
CID 86611523
(1R,2R)-2-amino-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride
CID 164889496
(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) trifluoromethanesulfonate
CID 59390119
[(1R,4R,7S)-7-(chloromethyl)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate
CID 11393436
(2S)-3-[(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfonylamino]-2-methoxypropanoic acid
CID 139014460
1-chlorosulfonyloxy-7,7-dimethylbicyclo[2.2.1]heptane
CID 55279434
(2-formyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) formate
CID 18936144
[2,3-difluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate
CID 59480887
(3,3,5-trimethylcyclohexyl) trifluoromethanesulfonate
CID 102621159

Frequently Asked Questions

What is the IUPAC name of (7,7-dimethylspiro[bicyclo[2.2.1]heptane-2,1'-cyclopropane]-1-yl) trifluoromethanesulfonate?
The IUPAC name of (7,7-dimethylspiro[bicyclo[2.2.1]heptane-2,1'-cyclopropane]-1-yl) trifluoromethanesulfonate (CID 85265549) is (7,7-dimethylspiro[bicyclo[2.2.1]heptane-2,1'-cyclopropane]-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (7,7-dimethylspiro[bicyclo[2.2.1]heptane-2,1'-cyclopropane]-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (7,7-dimethylspiro[bicyclo[2.2.1]heptane-2,1'-cyclopropane]-1-yl) trifluoromethanesulfonate is CC1(C)C2CCC1(OS(=O)(=O)C(F)(F)F)C1(CC1)C2.
What is the InChIKey of (7,7-dimethylspiro[bicyclo[2.2.1]heptane-2,1'-cyclopropane]-1-yl) trifluoromethanesulfonate?
The InChIKey is IWBVLVMJVZRNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O3S/c1-9(2)8-3-4-11(9,10(7-8)5-6-10)18-19(16,17)12(13,14)15/h8H,3-7H2,1-2H3.
What are the key properties of (7,7-dimethylspiro[bicyclo[2.2.1]heptane-2,1'-cyclopropane]-1-yl) trifluoromethanesulfonate?
(7,7-dimethylspiro[bicyclo[2.2.1]heptane-2,1'-cyclopropane]-1-yl) trifluoromethanesulfonate has a molecular weight of 298.33 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 (7,7-dimethylspiro[bicyclo[2.2.1]heptane-2,1'-cyclopropane]-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 85265549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).