but-3-enyl trifluoromethanesulfonate

C5H7F3O3S — CID 10856588

IUPACbut-3-enyl trifluoromethanesulfonate
SMILESC=CCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H7F3O3S/c1-2-3-4-11-12(9,10)5(6,7)8/h2H,1,3-4H2
InChIKeyIGCNYLNBNWBQKO-UHFFFAOYSA-N
MW204.17 g/mol
LogP1.43
Rot. Bonds4

About but-3-enyl trifluoromethanesulfonate

but-3-enyl trifluoromethanesulfonate (PubChem CID 10856588) has the molecular formula C5H7F3O3S and a molecular weight of 204.17 g/mol. Its IUPAC name is but-3-enyl trifluoromethanesulfonate.

Molecular Properties

Compound Namebut-3-enyl trifluoromethanesulfonate
PubChem CID10856588
Molecular FormulaC5H7F3O3S
Molecular Weight204.17 g/mol
Exact Mass204.01
IUPAC Namebut-3-enyl trifluoromethanesulfonate
SMILESC=CCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H7F3O3S/c1-2-3-4-11-12(9,10)5(6,7)8/h2H,1,3-4H2
InChIKeyIGCNYLNBNWBQKO-UHFFFAOYSA-N
XLogP1.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.17
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-3-enyl trifluoromethanesulfonate?
The IUPAC name of but-3-enyl trifluoromethanesulfonate (CID 10856588) is but-3-enyl trifluoromethanesulfonate.
What is the SMILES notation for but-3-enyl trifluoromethanesulfonate?
The canonical SMILES for but-3-enyl trifluoromethanesulfonate is C=CCCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of but-3-enyl trifluoromethanesulfonate?
The InChIKey is IGCNYLNBNWBQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O3S/c1-2-3-4-11-12(9,10)5(6,7)8/h2H,1,3-4H2.
What are the key properties of but-3-enyl trifluoromethanesulfonate?
but-3-enyl trifluoromethanesulfonate has a molecular weight of 204.17 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl trifluoromethanesulfonate is sourced from PubChem (CID 10856588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).