3,4,4-trifluoro-3-(2,3,3-trifluoroprop-2-enyl)oxathietane 2,2-dioxide

C5H2F6O3S — CID 58758037

IUPAC3,4,4-trifluoro-3-(2,3,3-trifluoroprop-2-enyl)oxathietane 2,2-dioxide
SMILESO=S1(=O)OC(F)(F)C1(F)CC(F)=C(F)F
InChIInChI=1S/C5H2F6O3S/c6-2(3(7)8)1-4(9)5(10,11)14-15(4,12)13/h1H2
InChIKeyFBCDGVJVKDGFAJ-UHFFFAOYSA-N
MW256.12 g/mol
LogP2.07
Rot. Bonds2

About 3,4,4-trifluoro-3-(2,3,3-trifluoroprop-2-enyl)oxathietane 2,2-dioxide

3,4,4-trifluoro-3-(2,3,3-trifluoroprop-2-enyl)oxathietane 2,2-dioxide (PubChem CID 58758037) has the molecular formula C5H2F6O3S and a molecular weight of 256.12 g/mol. Its IUPAC name is 3,4,4-trifluoro-3-(2,3,3-trifluoroprop-2-enyl)oxathietane 2,2-dioxide.

Molecular Properties

Compound Name3,4,4-trifluoro-3-(2,3,3-trifluoroprop-2-enyl)oxathietane 2,2-dioxide
PubChem CID58758037
Molecular FormulaC5H2F6O3S
Molecular Weight256.12 g/mol
Exact Mass255.96
IUPAC Name3,4,4-trifluoro-3-(2,3,3-trifluoroprop-2-enyl)oxathietane 2,2-dioxide
SMILESO=S1(=O)OC(F)(F)C1(F)CC(F)=C(F)F
InChIInChI=1S/C5H2F6O3S/c6-2(3(7)8)1-4(9)5(10,11)14-15(4,12)13/h1H2
InChIKeyFBCDGVJVKDGFAJ-UHFFFAOYSA-N
XLogP2.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.12
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4,4-trifluoro-3-[1,1,2,2-tetrafluoro-2-(3,4,4-trifluoro-2,2-dioxooxathietan-3-yl)ethyl]oxathietane 2,2-dioxide
CID 14203451
(3-chloro-4,4-difluoro-2,2-dioxooxathietan-3-yl)-pentafluoro-lambda6-sulfane
CID 15717517
(3R)-3-(2-chloro-1,1,2,2-tetrafluoroethyl)-3,4,4-trifluorooxathietane 2,2-dioxide
CID 96565657
3-(2,2-dichloro-1,1,2-trifluoroethyl)-3,4,4-trifluorooxathietane 2,2-dioxide
CID 58383934
4-bromo-1,1,2-trifluorobut-1-ene;hydrobromide
CID 172745948
4-chloro-4,5,5-trifluoro-1,3,2-dioxathiolane 2,2-dioxide
CID 158657256
3,4,4-trifluorobut-3-ene-1-sulfonic acid
CID 87155665
1,1,2,3-tetrafluoroprop-1-ene
CID 11855995
3,3,4,4,5,5-hexafluoro-1,2,6-oxadithiane 2,2,6,6-tetraoxide
CID 20749597
3,3,4,4-tetrafluoro-2,2-dihydroxyoxathietane
CID 53411940
3,4,4-trifluoro-2-hydroxy-1-oxa-2λ6-thiacyclobut-2-ene 2-oxide
CID 123700396
bis(3,4,4-trifluorobut-3-enylsulfonyl)methanone
CID 175058822

Frequently Asked Questions

What is the IUPAC name of 3,4,4-trifluoro-3-(2,3,3-trifluoroprop-2-enyl)oxathietane 2,2-dioxide?
The IUPAC name of 3,4,4-trifluoro-3-(2,3,3-trifluoroprop-2-enyl)oxathietane 2,2-dioxide (CID 58758037) is 3,4,4-trifluoro-3-(2,3,3-trifluoroprop-2-enyl)oxathietane 2,2-dioxide.
What is the SMILES notation for 3,4,4-trifluoro-3-(2,3,3-trifluoroprop-2-enyl)oxathietane 2,2-dioxide?
The canonical SMILES for 3,4,4-trifluoro-3-(2,3,3-trifluoroprop-2-enyl)oxathietane 2,2-dioxide is O=S1(=O)OC(F)(F)C1(F)CC(F)=C(F)F.
What is the InChIKey of 3,4,4-trifluoro-3-(2,3,3-trifluoroprop-2-enyl)oxathietane 2,2-dioxide?
The InChIKey is FBCDGVJVKDGFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F6O3S/c6-2(3(7)8)1-4(9)5(10,11)14-15(4,12)13/h1H2.
What are the key properties of 3,4,4-trifluoro-3-(2,3,3-trifluoroprop-2-enyl)oxathietane 2,2-dioxide?
3,4,4-trifluoro-3-(2,3,3-trifluoroprop-2-enyl)oxathietane 2,2-dioxide has a molecular weight of 256.12 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trifluoro-3-(2,3,3-trifluoroprop-2-enyl)oxathietane 2,2-dioxide is sourced from PubChem (CID 58758037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).