[(E)-prop-1-enyl] 2,2,2-trifluoroethanesulfonate

C5H7F3O3S — CID 91033793

IUPAC[(E)-prop-1-enyl] 2,2,2-trifluoroethanesulfonate
SMILESC/C=C/OS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C5H7F3O3S/c1-2-3-11-12(9,10)4-5(6,7)8/h2-3H,4H2,1H3/b3-2+
InChIKeyOPNJHDVTXQJIDC-NSCUHMNNSA-N
MW204.17 g/mol
LogP1.43
Rot. Bonds3

About [(E)-prop-1-enyl] 2,2,2-trifluoroethanesulfonate

[(E)-prop-1-enyl] 2,2,2-trifluoroethanesulfonate (PubChem CID 91033793) has the molecular formula C5H7F3O3S and a molecular weight of 204.17 g/mol. Its IUPAC name is [(E)-prop-1-enyl] 2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Name[(E)-prop-1-enyl] 2,2,2-trifluoroethanesulfonate
PubChem CID91033793
Molecular FormulaC5H7F3O3S
Molecular Weight204.17 g/mol
Exact Mass204.01
IUPAC Name[(E)-prop-1-enyl] 2,2,2-trifluoroethanesulfonate
SMILESC/C=C/OS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C5H7F3O3S/c1-2-3-11-12(9,10)4-5(6,7)8/h2-3H,4H2,1H3/b3-2+
InChIKeyOPNJHDVTXQJIDC-NSCUHMNNSA-N
XLogP1.43
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 ≤ 51.43
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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-prop-1-enyl] 2,2,2-trifluoroethanesulfonate?
The IUPAC name of [(E)-prop-1-enyl] 2,2,2-trifluoroethanesulfonate (CID 91033793) is [(E)-prop-1-enyl] 2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for [(E)-prop-1-enyl] 2,2,2-trifluoroethanesulfonate?
The canonical SMILES for [(E)-prop-1-enyl] 2,2,2-trifluoroethanesulfonate is C/C=C/OS(=O)(=O)CC(F)(F)F.
What is the InChIKey of [(E)-prop-1-enyl] 2,2,2-trifluoroethanesulfonate?
The InChIKey is OPNJHDVTXQJIDC-NSCUHMNNSA-N. The full InChI is InChI=1S/C5H7F3O3S/c1-2-3-11-12(9,10)4-5(6,7)8/h2-3H,4H2,1H3/b3-2+.
What are the key properties of [(E)-prop-1-enyl] 2,2,2-trifluoroethanesulfonate?
[(E)-prop-1-enyl] 2,2,2-trifluoroethanesulfonate has a molecular weight of 204.17 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-prop-1-enyl] 2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 91033793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).