prop-2-enyl 2,2,2-trifluoroethanesulfonate

C5H7F3O3S — CID 22600776

IUPACprop-2-enyl 2,2,2-trifluoroethanesulfonate
SMILESC=CCOS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C5H7F3O3S/c1-2-3-11-12(9,10)4-5(6,7)8/h2H,1,3-4H2
InChIKeySECSZYCKFIPWFN-UHFFFAOYSA-N
MW204.17 g/mol
LogP1.08
Rot. Bonds4

About prop-2-enyl 2,2,2-trifluoroethanesulfonate

prop-2-enyl 2,2,2-trifluoroethanesulfonate (PubChem CID 22600776) has the molecular formula C5H7F3O3S and a molecular weight of 204.17 g/mol. Its IUPAC name is prop-2-enyl 2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Nameprop-2-enyl 2,2,2-trifluoroethanesulfonate
PubChem CID22600776
Molecular FormulaC5H7F3O3S
Molecular Weight204.17 g/mol
Exact Mass204.01
IUPAC Nameprop-2-enyl 2,2,2-trifluoroethanesulfonate
SMILESC=CCOS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C5H7F3O3S/c1-2-3-11-12(9,10)4-5(6,7)8/h2H,1,3-4H2
InChIKeySECSZYCKFIPWFN-UHFFFAOYSA-N
XLogP1.08
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 ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2,2,2-trifluoroethanesulfonate?
The IUPAC name of prop-2-enyl 2,2,2-trifluoroethanesulfonate (CID 22600776) is prop-2-enyl 2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for prop-2-enyl 2,2,2-trifluoroethanesulfonate?
The canonical SMILES for prop-2-enyl 2,2,2-trifluoroethanesulfonate is C=CCOS(=O)(=O)CC(F)(F)F.
What is the InChIKey of prop-2-enyl 2,2,2-trifluoroethanesulfonate?
The InChIKey is SECSZYCKFIPWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O3S/c1-2-3-11-12(9,10)4-5(6,7)8/h2H,1,3-4H2.
What are the key properties of prop-2-enyl 2,2,2-trifluoroethanesulfonate?
prop-2-enyl 2,2,2-trifluoroethanesulfonate has a molecular weight of 204.17 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 22600776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).