3-methyl-2-(trifluoromethylsulfonyloxy)but-2-enoic acid

C6H7F3O5S — CID 58900347

IUPAC3-methyl-2-(trifluoromethylsulfonyloxy)but-2-enoic acid
SMILESCC(C)=C(OS(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C6H7F3O5S/c1-3(2)4(5(10)11)14-15(12,13)6(7,8)9/h1-2H3,(H,10,11)
InChIKeyKQOJLKIQPNGDIJ-UHFFFAOYSA-N
MW248.18 g/mol
LogP1.23
Rot. Bonds3

About 3-methyl-2-(trifluoromethylsulfonyloxy)but-2-enoic acid

3-methyl-2-(trifluoromethylsulfonyloxy)but-2-enoic acid (PubChem CID 58900347) has the molecular formula C6H7F3O5S and a molecular weight of 248.18 g/mol. Its IUPAC name is 3-methyl-2-(trifluoromethylsulfonyloxy)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-2-(trifluoromethylsulfonyloxy)but-2-enoic acid
PubChem CID58900347
Molecular FormulaC6H7F3O5S
Molecular Weight248.18 g/mol
Exact Mass248.00
IUPAC Name3-methyl-2-(trifluoromethylsulfonyloxy)but-2-enoic acid
SMILESCC(C)=C(OS(=O)(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C6H7F3O5S/c1-3(2)4(5(10)11)14-15(12,13)6(7,8)9/h1-2H3,(H,10,11)
InChIKeyKQOJLKIQPNGDIJ-UHFFFAOYSA-N
XLogP1.23
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.18
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-methoxy-3-(trifluoromethylsulfonyloxy)but-2-enoate
CID 23657603
but-2-en-2-yl trifluoromethanesulfonate
CID 58952347
trifluoromethylsulfonyl 2,2,3,3,3-pentafluoropropanoate
CID 151360600
1-fluoroethenyl trifluoromethanesulfonate
CID 87156219
[(2R)-3-oxobutan-2-yl] trifluoromethanesulfonate
CID 58280565
copper;methyl trifluoromethanesulfonate
CID 174775711
methyl trifluoromethanesulfonate;silver
CID 174859792
ethyl (Z)-2-methyl-3-(trifluoromethylsulfonyloxy)pent-2-enoate
CID 11011712
1-(4-acetylphenyl)prop-1-enyl trifluoromethanesulfonate
CID 142720833
3-(trifluoromethylsulfonyloxy)pent-3-enyl trifluoromethanesulfonate
CID 154500239
2-fluoro-2-fluorosulfonylpropanoic acid
CID 139448801
methoxy trifluoromethanesulfonate
CID 87224753

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(trifluoromethylsulfonyloxy)but-2-enoic acid?
The IUPAC name of 3-methyl-2-(trifluoromethylsulfonyloxy)but-2-enoic acid (CID 58900347) is 3-methyl-2-(trifluoromethylsulfonyloxy)but-2-enoic acid.
What is the SMILES notation for 3-methyl-2-(trifluoromethylsulfonyloxy)but-2-enoic acid?
The canonical SMILES for 3-methyl-2-(trifluoromethylsulfonyloxy)but-2-enoic acid is CC(C)=C(OS(=O)(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 3-methyl-2-(trifluoromethylsulfonyloxy)but-2-enoic acid?
The InChIKey is KQOJLKIQPNGDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O5S/c1-3(2)4(5(10)11)14-15(12,13)6(7,8)9/h1-2H3,(H,10,11).
What are the key properties of 3-methyl-2-(trifluoromethylsulfonyloxy)but-2-enoic acid?
3-methyl-2-(trifluoromethylsulfonyloxy)but-2-enoic acid has a molecular weight of 248.18 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(trifluoromethylsulfonyloxy)but-2-enoic acid is sourced from PubChem (CID 58900347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).