(2,2-dimethyl-5-oxofuran-3-yl) trifluoromethanesulfonate

C7H7F3O5S — CID 58926348

IUPAC(2,2-dimethyl-5-oxofuran-3-yl) trifluoromethanesulfonate
SMILESCC1(C)OC(=O)C=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H7F3O5S/c1-6(2)4(3-5(11)14-6)15-16(12,13)7(8,9)10/h3H,1-2H3
InChIKeyRBXBWTKZFXCXCE-UHFFFAOYSA-N
MW260.19 g/mol
LogP1.07
Rot. Bonds2

About (2,2-dimethyl-5-oxofuran-3-yl) trifluoromethanesulfonate

(2,2-dimethyl-5-oxofuran-3-yl) trifluoromethanesulfonate (PubChem CID 58926348) has the molecular formula C7H7F3O5S and a molecular weight of 260.19 g/mol. Its IUPAC name is (2,2-dimethyl-5-oxofuran-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,2-dimethyl-5-oxofuran-3-yl) trifluoromethanesulfonate
PubChem CID58926348
Molecular FormulaC7H7F3O5S
Molecular Weight260.19 g/mol
Exact Mass260.00
IUPAC Name(2,2-dimethyl-5-oxofuran-3-yl) trifluoromethanesulfonate
SMILESCC1(C)OC(=O)C=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H7F3O5S/c1-6(2)4(3-5(11)14-6)15-16(12,13)7(8,9)10/h3H,1-2H3
InChIKeyRBXBWTKZFXCXCE-UHFFFAOYSA-N
XLogP1.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.19
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (2,2-dimethyl-5-oxofuran-3-yl) trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-5-oxofuran-3-yl) trifluoromethanesulfonate?
The IUPAC name of (2,2-dimethyl-5-oxofuran-3-yl) trifluoromethanesulfonate (CID 58926348) is (2,2-dimethyl-5-oxofuran-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2,2-dimethyl-5-oxofuran-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (2,2-dimethyl-5-oxofuran-3-yl) trifluoromethanesulfonate is CC1(C)OC(=O)C=C1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2,2-dimethyl-5-oxofuran-3-yl) trifluoromethanesulfonate?
The InChIKey is RBXBWTKZFXCXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3O5S/c1-6(2)4(3-5(11)14-6)15-16(12,13)7(8,9)10/h3H,1-2H3.
What are the key properties of (2,2-dimethyl-5-oxofuran-3-yl) trifluoromethanesulfonate?
(2,2-dimethyl-5-oxofuran-3-yl) trifluoromethanesulfonate has a molecular weight of 260.19 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-5-oxofuran-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 58926348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).