4-(2,2,2-trifluoroethyl)-1,3,2-dioxathiolane 2-oxide

C4H5F3O3S — CID 90465360

IUPAC4-(2,2,2-trifluoroethyl)-1,3,2-dioxathiolane 2-oxide
SMILESO=S1OCC(CC(F)(F)F)O1
InChIInChI=1S/C4H5F3O3S/c5-4(6,7)1-3-2-9-11(8)10-3/h3H,1-2H2
InChIKeyWGVXGIAALOAWBP-UHFFFAOYSA-N
MW190.14 g/mol
LogP0.93
Rot. Bonds1

About 4-(2,2,2-trifluoroethyl)-1,3,2-dioxathiolane 2-oxide

4-(2,2,2-trifluoroethyl)-1,3,2-dioxathiolane 2-oxide (PubChem CID 90465360) has the molecular formula C4H5F3O3S and a molecular weight of 190.14 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethyl)-1,3,2-dioxathiolane 2-oxide.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethyl)-1,3,2-dioxathiolane 2-oxide
PubChem CID90465360
Molecular FormulaC4H5F3O3S
Molecular Weight190.14 g/mol
Exact Mass189.99
IUPAC Name4-(2,2,2-trifluoroethyl)-1,3,2-dioxathiolane 2-oxide
SMILESO=S1OCC(CC(F)(F)F)O1
InChIInChI=1S/C4H5F3O3S/c5-4(6,7)1-3-2-9-11(8)10-3/h3H,1-2H2
InChIKeyWGVXGIAALOAWBP-UHFFFAOYSA-N
XLogP0.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.14
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethyl)-1,3,2-dioxathiolane 2-oxide?
The IUPAC name of 4-(2,2,2-trifluoroethyl)-1,3,2-dioxathiolane 2-oxide (CID 90465360) is 4-(2,2,2-trifluoroethyl)-1,3,2-dioxathiolane 2-oxide.
What is the SMILES notation for 4-(2,2,2-trifluoroethyl)-1,3,2-dioxathiolane 2-oxide?
The canonical SMILES for 4-(2,2,2-trifluoroethyl)-1,3,2-dioxathiolane 2-oxide is O=S1OCC(CC(F)(F)F)O1.
What is the InChIKey of 4-(2,2,2-trifluoroethyl)-1,3,2-dioxathiolane 2-oxide?
The InChIKey is WGVXGIAALOAWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3O3S/c5-4(6,7)1-3-2-9-11(8)10-3/h3H,1-2H2.
What are the key properties of 4-(2,2,2-trifluoroethyl)-1,3,2-dioxathiolane 2-oxide?
4-(2,2,2-trifluoroethyl)-1,3,2-dioxathiolane 2-oxide has a molecular weight of 190.14 g/mol, XLogP of 0.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethyl)-1,3,2-dioxathiolane 2-oxide is sourced from PubChem (CID 90465360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).