but-1-enyl trifluoromethanesulfonate

C5H7F3O3S — CID 86153291

IUPACbut-1-enyl trifluoromethanesulfonate
SMILESCCC=COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H7F3O3S/c1-2-3-4-11-12(9,10)5(6,7)8/h3-4H,2H2,1H3
InChIKeyXPACDVKFDKWHEL-UHFFFAOYSA-N
MW204.17 g/mol
LogP1.78
Rot. Bonds3

About but-1-enyl trifluoromethanesulfonate

but-1-enyl trifluoromethanesulfonate (PubChem CID 86153291) has the molecular formula C5H7F3O3S and a molecular weight of 204.17 g/mol. Its IUPAC name is but-1-enyl trifluoromethanesulfonate.

Molecular Properties

Compound Namebut-1-enyl trifluoromethanesulfonate
PubChem CID86153291
Molecular FormulaC5H7F3O3S
Molecular Weight204.17 g/mol
Exact Mass204.01
IUPAC Namebut-1-enyl trifluoromethanesulfonate
SMILESCCC=COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H7F3O3S/c1-2-3-4-11-12(9,10)5(6,7)8/h3-4H,2H2,1H3
InChIKeyXPACDVKFDKWHEL-UHFFFAOYSA-N
XLogP1.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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

(E/Z)-1-Butenyl-trifluormethansulfonat
CID 13697273
Methanesulfonic acid, trifluoro-, 3-butenyl ester
CID 10856588
Methanesulfonic acid, trifluoro-, 4-pentenyl ester
CID 10889364
2-Propen-1-yl 1,1,1-trifluoromethanesulfonate
CID 10932223
Hex-1-enyl trifluoromethanesulfonate
CID 90914171
[(E)-pent-1-enyl] trifluoromethanesulfonate
CID 12572163
But-3-en-2-yl trifluoromethanesulfinate
CID 85984472
Trifluoromethanesulfonic acid 1-heptenyl ester
CID 101452725
t-Butylvinyl triflate
CID 129860896
[(Z)-pent-1-enyl] trifluoromethanesulfonate
CID 134897535
4-Methylpent-1-enyl trifluoromethanesulfonate
CID 155930605
[(E)-3,3-dimethylbut-1-enyl] trifluoromethanesulfonate
CID 176426680

Frequently Asked Questions

What is the IUPAC name of but-1-enyl trifluoromethanesulfonate?
The IUPAC name of but-1-enyl trifluoromethanesulfonate (CID 86153291) is but-1-enyl trifluoromethanesulfonate.
What is the SMILES notation for but-1-enyl trifluoromethanesulfonate?
The canonical SMILES for but-1-enyl trifluoromethanesulfonate is CCC=COS(=O)(=O)C(F)(F)F.
What is the InChIKey of but-1-enyl trifluoromethanesulfonate?
The InChIKey is XPACDVKFDKWHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O3S/c1-2-3-4-11-12(9,10)5(6,7)8/h3-4H,2H2,1H3.
What are the key properties of but-1-enyl trifluoromethanesulfonate?
but-1-enyl trifluoromethanesulfonate has a molecular weight of 204.17 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-enyl trifluoromethanesulfonate is sourced from PubChem (CID 86153291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).