[(2R)-3-oxobutan-2-yl] trifluoromethanesulfonate

C5H7F3O4S — CID 58280565

IUPAC[(2R)-3-oxobutan-2-yl] trifluoromethanesulfonate
SMILESCC(=O)[C@@H](C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H7F3O4S/c1-3(9)4(2)12-13(10,11)5(6,7)8/h4H,1-2H3/t4-/m1/s1
InChIKeyQQMFSQSVYRXWIY-SCSAIBSYSA-N
MW220.17 g/mol
LogP0.83
Rot. Bonds3

About [(2R)-3-oxobutan-2-yl] trifluoromethanesulfonate

[(2R)-3-oxobutan-2-yl] trifluoromethanesulfonate (PubChem CID 58280565) has the molecular formula C5H7F3O4S and a molecular weight of 220.17 g/mol. Its IUPAC name is [(2R)-3-oxobutan-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2R)-3-oxobutan-2-yl] trifluoromethanesulfonate
PubChem CID58280565
Molecular FormulaC5H7F3O4S
Molecular Weight220.17 g/mol
Exact Mass220.00
IUPAC Name[(2R)-3-oxobutan-2-yl] trifluoromethanesulfonate
SMILESCC(=O)[C@@H](C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H7F3O4S/c1-3(9)4(2)12-13(10,11)5(6,7)8/h4H,1-2H3/t4-/m1/s1
InChIKeyQQMFSQSVYRXWIY-SCSAIBSYSA-N
XLogP0.83
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.17
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R)-3-oxobutan-2-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 [(2R)-3-oxobutan-2-yl] trifluoromethanesulfonate?
The IUPAC name of [(2R)-3-oxobutan-2-yl] trifluoromethanesulfonate (CID 58280565) is [(2R)-3-oxobutan-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(2R)-3-oxobutan-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [(2R)-3-oxobutan-2-yl] trifluoromethanesulfonate is CC(=O)[C@@H](C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(2R)-3-oxobutan-2-yl] trifluoromethanesulfonate?
The InChIKey is QQMFSQSVYRXWIY-SCSAIBSYSA-N. The full InChI is InChI=1S/C5H7F3O4S/c1-3(9)4(2)12-13(10,11)5(6,7)8/h4H,1-2H3/t4-/m1/s1.
What are the key properties of [(2R)-3-oxobutan-2-yl] trifluoromethanesulfonate?
[(2R)-3-oxobutan-2-yl] trifluoromethanesulfonate has a molecular weight of 220.17 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-oxobutan-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 58280565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).