but-2-en-2-yl trifluoromethanesulfonate

C5H7F3O3S — CID 58952347

IUPACbut-2-en-2-yl trifluoromethanesulfonate
SMILESCC=C(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H7F3O3S/c1-3-4(2)11-12(9,10)5(6,7)8/h3H,1-2H3
InChIKeyNSXXROZVBPXZCQ-UHFFFAOYSA-N
MW204.17 g/mol
LogP1.78
Rot. Bonds2

About but-2-en-2-yl trifluoromethanesulfonate

but-2-en-2-yl trifluoromethanesulfonate (PubChem CID 58952347) has the molecular formula C5H7F3O3S and a molecular weight of 204.17 g/mol. Its IUPAC name is but-2-en-2-yl trifluoromethanesulfonate.

Molecular Properties

Compound Namebut-2-en-2-yl trifluoromethanesulfonate
PubChem CID58952347
Molecular FormulaC5H7F3O3S
Molecular Weight204.17 g/mol
Exact Mass204.01
IUPAC Namebut-2-en-2-yl trifluoromethanesulfonate
SMILESCC=C(C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H7F3O3S/c1-3-4(2)11-12(9,10)5(6,7)8/h3H,1-2H3
InChIKeyNSXXROZVBPXZCQ-UHFFFAOYSA-N
XLogP1.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.17
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-(trifluoromethylsulfonyloxy)but-2-enoic acid
CID 58900347
1-(4-acetylphenyl)prop-1-enyl trifluoromethanesulfonate
CID 142720833
3-(trifluoromethylsulfonyloxy)pent-3-enyl trifluoromethanesulfonate
CID 154500239
1-fluoroethenyl trifluoromethanesulfonate
CID 87156219
copper;methyl trifluoromethanesulfonate
CID 174775711
methyl trifluoromethanesulfonate;silver
CID 174859792
methyl (E)-2-methoxy-3-(trifluoromethylsulfonyloxy)but-2-enoate
CID 23657603
trifluoromethylsulfonyl 2,2,3,3,3-pentafluoropropanoate
CID 151360600
methoxy trifluoromethanesulfonate
CID 87224753
[diethyl(2-methylprop-1-enyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 87981338
(diethyl-λ3-iodanyl) trifluoromethanesulfonate
CID 168791229
oct-3-en-4-yl trifluoromethanesulfonate
CID 150001053

Frequently Asked Questions

What is the IUPAC name of but-2-en-2-yl trifluoromethanesulfonate?
The IUPAC name of but-2-en-2-yl trifluoromethanesulfonate (CID 58952347) is but-2-en-2-yl trifluoromethanesulfonate.
What is the SMILES notation for but-2-en-2-yl trifluoromethanesulfonate?
The canonical SMILES for but-2-en-2-yl trifluoromethanesulfonate is CC=C(C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of but-2-en-2-yl trifluoromethanesulfonate?
The InChIKey is NSXXROZVBPXZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O3S/c1-3-4(2)11-12(9,10)5(6,7)8/h3H,1-2H3.
What are the key properties of but-2-en-2-yl trifluoromethanesulfonate?
but-2-en-2-yl trifluoromethanesulfonate has a molecular weight of 204.17 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-en-2-yl trifluoromethanesulfonate is sourced from PubChem (CID 58952347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).