[(1R,4S)-3-bromo-7,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl] trifluoromethanesulfonate

C10H12BrF3O3S — CID 89043871

IUPAC[(1R,4S)-3-bromo-7,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl] trifluoromethanesulfonate
SMILESCC1(C)[C@@H]2CC[C@H]1C(OS(=O)(=O)C(F)(F)F)=C2Br
InChIInChI=1S/C10H12BrF3O3S/c1-9(2)5-3-4-6(9)8(7(5)11)17-18(15,16)10(12,13)14/h5-6H,3-4H2,1-2H3/t5-,6+/m1/s1
InChIKeyIQZAHWHKXKXLMZ-RITPCOANSA-N
MW349.17 g/mol
LogP3.53
Rot. Bonds2

About [(1R,4S)-3-bromo-7,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl] trifluoromethanesulfonate

[(1R,4S)-3-bromo-7,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl] trifluoromethanesulfonate (PubChem CID 89043871) has the molecular formula C10H12BrF3O3S and a molecular weight of 349.17 g/mol. Its IUPAC name is [(1R,4S)-3-bromo-7,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1R,4S)-3-bromo-7,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl] trifluoromethanesulfonate
PubChem CID89043871
Molecular FormulaC10H12BrF3O3S
Molecular Weight349.17 g/mol
Exact Mass347.96
IUPAC Name[(1R,4S)-3-bromo-7,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl] trifluoromethanesulfonate
SMILESCC1(C)[C@@H]2CC[C@H]1C(OS(=O)(=O)C(F)(F)F)=C2Br
InChIInChI=1S/C10H12BrF3O3S/c1-9(2)5-3-4-6(9)8(7(5)11)17-18(15,16)10(12,13)14/h5-6H,3-4H2,1-2H3/t5-,6+/m1/s1
InChIKeyIQZAHWHKXKXLMZ-RITPCOANSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 53.53
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 [(1R,4S)-3-bromo-7,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl] trifluoromethanesulfonate?
The IUPAC name of [(1R,4S)-3-bromo-7,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl] trifluoromethanesulfonate (CID 89043871) is [(1R,4S)-3-bromo-7,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl] trifluoromethanesulfonate.
What is the SMILES notation for [(1R,4S)-3-bromo-7,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl] trifluoromethanesulfonate?
The canonical SMILES for [(1R,4S)-3-bromo-7,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl] trifluoromethanesulfonate is CC1(C)[C@@H]2CC[C@H]1C(OS(=O)(=O)C(F)(F)F)=C2Br.
What is the InChIKey of [(1R,4S)-3-bromo-7,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl] trifluoromethanesulfonate?
The InChIKey is IQZAHWHKXKXLMZ-RITPCOANSA-N. The full InChI is InChI=1S/C10H12BrF3O3S/c1-9(2)5-3-4-6(9)8(7(5)11)17-18(15,16)10(12,13)14/h5-6H,3-4H2,1-2H3/t5-,6+/m1/s1.
What are the key properties of [(1R,4S)-3-bromo-7,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl] trifluoromethanesulfonate?
[(1R,4S)-3-bromo-7,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl] trifluoromethanesulfonate has a molecular weight of 349.17 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-3-bromo-7,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl] trifluoromethanesulfonate is sourced from PubChem (CID 89043871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).