(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) trifluoromethanesulfonate

C11H14BrF3O3S — CID 59390119

IUPAC(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) trifluoromethanesulfonate
SMILESCC12CCC(C(Br)=C1OS(=O)(=O)C(F)(F)F)C2(C)C
InChIInChI=1S/C11H14BrF3O3S/c1-9(2)6-4-5-10(9,3)8(7(6)12)18-19(16,17)11(13,14)15/h6H,4-5H2,1-3H3
InChIKeyZMYXHNTUGWNVTH-UHFFFAOYSA-N
MW363.20 g/mol
LogP3.92
Rot. Bonds2

About (3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) trifluoromethanesulfonate

(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) trifluoromethanesulfonate (PubChem CID 59390119) has the molecular formula C11H14BrF3O3S and a molecular weight of 363.20 g/mol. Its IUPAC name is (3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) trifluoromethanesulfonate
PubChem CID59390119
Molecular FormulaC11H14BrF3O3S
Molecular Weight363.20 g/mol
Exact Mass361.98
IUPAC Name(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) trifluoromethanesulfonate
SMILESCC12CCC(C(Br)=C1OS(=O)(=O)C(F)(F)F)C2(C)C
InChIInChI=1S/C11H14BrF3O3S/c1-9(2)6-4-5-10(9,3)8(7(6)12)18-19(16,17)11(13,14)15/h6H,4-5H2,1-3H3
InChIKeyZMYXHNTUGWNVTH-UHFFFAOYSA-N
XLogP3.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 53.92
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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Frequently Asked Questions

What is the IUPAC name of (3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) trifluoromethanesulfonate?
The IUPAC name of (3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) trifluoromethanesulfonate (CID 59390119) is (3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) trifluoromethanesulfonate.
What is the SMILES notation for (3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) trifluoromethanesulfonate?
The canonical SMILES for (3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) trifluoromethanesulfonate is CC12CCC(C(Br)=C1OS(=O)(=O)C(F)(F)F)C2(C)C.
What is the InChIKey of (3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) trifluoromethanesulfonate?
The InChIKey is ZMYXHNTUGWNVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF3O3S/c1-9(2)6-4-5-10(9,3)8(7(6)12)18-19(16,17)11(13,14)15/h6H,4-5H2,1-3H3.
What are the key properties of (3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) trifluoromethanesulfonate?
(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) trifluoromethanesulfonate has a molecular weight of 363.20 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) trifluoromethanesulfonate is sourced from PubChem (CID 59390119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).