3-chloroprop-2-enyl trifluoromethanesulfonate

C4H4ClF3O3S — CID 87864417

IUPAC3-chloroprop-2-enyl trifluoromethanesulfonate
SMILESO=S(=O)(OCC=CCl)C(F)(F)F
InChIInChI=1S/C4H4ClF3O3S/c5-2-1-3-11-12(9,10)4(6,7)8/h1-2H,3H2
InChIKeyGZYXYZIUJBHIJD-UHFFFAOYSA-N
MW224.59 g/mol
LogP1.61
Rot. Bonds3

About 3-chloroprop-2-enyl trifluoromethanesulfonate

3-chloroprop-2-enyl trifluoromethanesulfonate (PubChem CID 87864417) has the molecular formula C4H4ClF3O3S and a molecular weight of 224.59 g/mol. Its IUPAC name is 3-chloroprop-2-enyl trifluoromethanesulfonate.

Molecular Properties

Compound Name3-chloroprop-2-enyl trifluoromethanesulfonate
PubChem CID87864417
Molecular FormulaC4H4ClF3O3S
Molecular Weight224.59 g/mol
Exact Mass223.95
IUPAC Name3-chloroprop-2-enyl trifluoromethanesulfonate
SMILESO=S(=O)(OCC=CCl)C(F)(F)F
InChIInChI=1S/C4H4ClF3O3S/c5-2-1-3-11-12(9,10)4(6,7)8/h1-2H,3H2
InChIKeyGZYXYZIUJBHIJD-UHFFFAOYSA-N
XLogP1.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.59
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl trifluoromethanesulfonate;silane
CID 174615184
2-[2-(trifluoromethoxy)ethoxy]ethyl trifluoromethanesulfonate
CID 10494826
3-(trifluoromethoxy)propyl trifluoromethanesulfonate
CID 75406356
[2,2,3,3,4,4,5,5-octafluoro-6-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate
CID 88941026
O-[(Z)-3-chloroprop-2-enyl]hydroxylamine
CID 13282637
[2-(trifluoromethylsulfonyloxy)acetyl] 2-(trifluoromethylsulfonyloxy)acetate
CID 54131095
[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] trifluoromethanesulfonate
CID 23236832
[2,2-bis(bromomethyl)-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 22760250
2-methylpropyl trifluoromethanesulfonate
CID 639197
(2,3-difluoro-2,3-dimethylbutyl) trifluoromethanesulfonate
CID 139022830
3-aminopropyl trifluoromethanesulfonate
CID 129180621
2,3-bis(trifluoromethylsulfonyloxy)propyl trifluoromethanesulfonate
CID 176596575

Frequently Asked Questions

What is the IUPAC name of 3-chloroprop-2-enyl trifluoromethanesulfonate?
The IUPAC name of 3-chloroprop-2-enyl trifluoromethanesulfonate (CID 87864417) is 3-chloroprop-2-enyl trifluoromethanesulfonate.
What is the SMILES notation for 3-chloroprop-2-enyl trifluoromethanesulfonate?
The canonical SMILES for 3-chloroprop-2-enyl trifluoromethanesulfonate is O=S(=O)(OCC=CCl)C(F)(F)F.
What is the InChIKey of 3-chloroprop-2-enyl trifluoromethanesulfonate?
The InChIKey is GZYXYZIUJBHIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClF3O3S/c5-2-1-3-11-12(9,10)4(6,7)8/h1-2H,3H2.
What are the key properties of 3-chloroprop-2-enyl trifluoromethanesulfonate?
3-chloroprop-2-enyl trifluoromethanesulfonate has a molecular weight of 224.59 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloroprop-2-enyl trifluoromethanesulfonate is sourced from PubChem (CID 87864417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).