[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] trifluoromethanesulfonate

C10H13F3O3S — CID 86611523

IUPAC[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] trifluoromethanesulfonate
SMILESCC1(C)[C@H]2CC=C(OS(=O)(=O)C(F)(F)F)[C@@H]1C2
InChIInChI=1S/C10H13F3O3S/c1-9(2)6-3-4-8(7(9)5-6)16-17(14,15)10(11,12)13/h4,6-7H,3,5H2,1-2H3/t6-,7-/m0/s1
InChIKeyBLXQGUZXEPRLEV-BQBZGAKWSA-N
MW270.27 g/mol
LogP2.80
Rot. Bonds2

About [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] trifluoromethanesulfonate

[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] trifluoromethanesulfonate (PubChem CID 86611523) has the molecular formula C10H13F3O3S and a molecular weight of 270.27 g/mol. Its IUPAC name is [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] trifluoromethanesulfonate
PubChem CID86611523
Molecular FormulaC10H13F3O3S
Molecular Weight270.27 g/mol
Exact Mass270.05
IUPAC Name[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] trifluoromethanesulfonate
SMILESCC1(C)[C@H]2CC=C(OS(=O)(=O)C(F)(F)F)[C@@H]1C2
InChIInChI=1S/C10H13F3O3S/c1-9(2)6-3-4-8(7(9)5-6)16-17(14,15)10(11,12)13/h4,6-7H,3,5H2,1-2H3/t6-,7-/m0/s1
InChIKeyBLXQGUZXEPRLEV-BQBZGAKWSA-N
XLogP2.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 52.80
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,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] trifluoromethanesulfonate?
The IUPAC name of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] trifluoromethanesulfonate (CID 86611523) is [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] trifluoromethanesulfonate.
What is the SMILES notation for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] trifluoromethanesulfonate?
The canonical SMILES for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] trifluoromethanesulfonate is CC1(C)[C@H]2CC=C(OS(=O)(=O)C(F)(F)F)[C@@H]1C2.
What is the InChIKey of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] trifluoromethanesulfonate?
The InChIKey is BLXQGUZXEPRLEV-BQBZGAKWSA-N. The full InChI is InChI=1S/C10H13F3O3S/c1-9(2)6-3-4-8(7(9)5-6)16-17(14,15)10(11,12)13/h4,6-7H,3,5H2,1-2H3/t6-,7-/m0/s1.
What are the key properties of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] trifluoromethanesulfonate?
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] trifluoromethanesulfonate has a molecular weight of 270.27 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] trifluoromethanesulfonate is sourced from PubChem (CID 86611523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).