3-(2,2,2-trifluoroethylsulfonylsulfonyl)prop-1-ene

C5H7F3O4S2 — CID 87303488

IUPAC3-(2,2,2-trifluoroethylsulfonylsulfonyl)prop-1-ene
SMILESC=CCS(=O)(=O)S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C5H7F3O4S2/c1-2-3-13(9,10)14(11,12)4-5(6,7)8/h2H,1,3-4H2
InChIKeyGGIQGDCVWCLCAD-UHFFFAOYSA-N
MW252.23 g/mol
LogP0.48
Rot. Bonds4

About 3-(2,2,2-trifluoroethylsulfonylsulfonyl)prop-1-ene

3-(2,2,2-trifluoroethylsulfonylsulfonyl)prop-1-ene (PubChem CID 87303488) has the molecular formula C5H7F3O4S2 and a molecular weight of 252.23 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethylsulfonylsulfonyl)prop-1-ene.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethylsulfonylsulfonyl)prop-1-ene
PubChem CID87303488
Molecular FormulaC5H7F3O4S2
Molecular Weight252.23 g/mol
Exact Mass251.97
IUPAC Name3-(2,2,2-trifluoroethylsulfonylsulfonyl)prop-1-ene
SMILESC=CCS(=O)(=O)S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C5H7F3O4S2/c1-2-3-13(9,10)14(11,12)4-5(6,7)8/h2H,1,3-4H2
InChIKeyGGIQGDCVWCLCAD-UHFFFAOYSA-N
XLogP0.48
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethylsulfonylsulfonyl)prop-1-ene?
The IUPAC name of 3-(2,2,2-trifluoroethylsulfonylsulfonyl)prop-1-ene (CID 87303488) is 3-(2,2,2-trifluoroethylsulfonylsulfonyl)prop-1-ene.
What is the SMILES notation for 3-(2,2,2-trifluoroethylsulfonylsulfonyl)prop-1-ene?
The canonical SMILES for 3-(2,2,2-trifluoroethylsulfonylsulfonyl)prop-1-ene is C=CCS(=O)(=O)S(=O)(=O)CC(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethylsulfonylsulfonyl)prop-1-ene?
The InChIKey is GGIQGDCVWCLCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O4S2/c1-2-3-13(9,10)14(11,12)4-5(6,7)8/h2H,1,3-4H2.
What are the key properties of 3-(2,2,2-trifluoroethylsulfonylsulfonyl)prop-1-ene?
3-(2,2,2-trifluoroethylsulfonylsulfonyl)prop-1-ene has a molecular weight of 252.23 g/mol, XLogP of 0.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethylsulfonylsulfonyl)prop-1-ene is sourced from PubChem (CID 87303488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).