(6-fluoro-6-methyl-2-bicyclo[3.1.0]hex-2-enyl) trifluoromethanesulfonate

C8H8F4O3S — CID 58779672

IUPAC(6-fluoro-6-methyl-2-bicyclo[3.1.0]hex-2-enyl) trifluoromethanesulfonate
SMILESCC1(F)C2CC=C(OS(=O)(=O)C(F)(F)F)C21
InChIInChI=1S/C8H8F4O3S/c1-7(9)4-2-3-5(6(4)7)15-16(13,14)8(10,11)12/h3-4,6H,2H2,1H3
InChIKeyWRMNYMGGRIHRMY-UHFFFAOYSA-N
MW260.21 g/mol
LogP2.11
Rot. Bonds2

About (6-fluoro-6-methyl-2-bicyclo[3.1.0]hex-2-enyl) trifluoromethanesulfonate

(6-fluoro-6-methyl-2-bicyclo[3.1.0]hex-2-enyl) trifluoromethanesulfonate (PubChem CID 58779672) has the molecular formula C8H8F4O3S and a molecular weight of 260.21 g/mol. Its IUPAC name is (6-fluoro-6-methyl-2-bicyclo[3.1.0]hex-2-enyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-fluoro-6-methyl-2-bicyclo[3.1.0]hex-2-enyl) trifluoromethanesulfonate
PubChem CID58779672
Molecular FormulaC8H8F4O3S
Molecular Weight260.21 g/mol
Exact Mass260.01
IUPAC Name(6-fluoro-6-methyl-2-bicyclo[3.1.0]hex-2-enyl) trifluoromethanesulfonate
SMILESCC1(F)C2CC=C(OS(=O)(=O)C(F)(F)F)C21
InChIInChI=1S/C8H8F4O3S/c1-7(9)4-2-3-5(6(4)7)15-16(13,14)8(10,11)12/h3-4,6H,2H2,1H3
InChIKeyWRMNYMGGRIHRMY-UHFFFAOYSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 52.11
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 (6-fluoro-6-methyl-2-bicyclo[3.1.0]hex-2-enyl) trifluoromethanesulfonate?
The IUPAC name of (6-fluoro-6-methyl-2-bicyclo[3.1.0]hex-2-enyl) trifluoromethanesulfonate (CID 58779672) is (6-fluoro-6-methyl-2-bicyclo[3.1.0]hex-2-enyl) trifluoromethanesulfonate.
What is the SMILES notation for (6-fluoro-6-methyl-2-bicyclo[3.1.0]hex-2-enyl) trifluoromethanesulfonate?
The canonical SMILES for (6-fluoro-6-methyl-2-bicyclo[3.1.0]hex-2-enyl) trifluoromethanesulfonate is CC1(F)C2CC=C(OS(=O)(=O)C(F)(F)F)C21.
What is the InChIKey of (6-fluoro-6-methyl-2-bicyclo[3.1.0]hex-2-enyl) trifluoromethanesulfonate?
The InChIKey is WRMNYMGGRIHRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F4O3S/c1-7(9)4-2-3-5(6(4)7)15-16(13,14)8(10,11)12/h3-4,6H,2H2,1H3.
What are the key properties of (6-fluoro-6-methyl-2-bicyclo[3.1.0]hex-2-enyl) trifluoromethanesulfonate?
(6-fluoro-6-methyl-2-bicyclo[3.1.0]hex-2-enyl) trifluoromethanesulfonate has a molecular weight of 260.21 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-6-methyl-2-bicyclo[3.1.0]hex-2-enyl) trifluoromethanesulfonate is sourced from PubChem (CID 58779672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).