4,4,5,6,7,7-hexafluoro-1,3,2-dioxathiepane

C4H2F6O2S — CID 89312221

IUPAC4,4,5,6,7,7-hexafluoro-1,3,2-dioxathiepane
SMILESFC1C(F)C(F)(F)OSOC1(F)F
InChIInChI=1S/C4H2F6O2S/c5-1-2(6)4(9,10)12-13-11-3(1,7)8/h1-2H
InChIKeyMWJLIZNZEDJRME-UHFFFAOYSA-N
MW228.11 g/mol
LogP2.46
Rot. Bonds

About 4,4,5,6,7,7-hexafluoro-1,3,2-dioxathiepane

4,4,5,6,7,7-hexafluoro-1,3,2-dioxathiepane (PubChem CID 89312221) has the molecular formula C4H2F6O2S and a molecular weight of 228.11 g/mol. Its IUPAC name is 4,4,5,6,7,7-hexafluoro-1,3,2-dioxathiepane.

Molecular Properties

Compound Name4,4,5,6,7,7-hexafluoro-1,3,2-dioxathiepane
PubChem CID89312221
Molecular FormulaC4H2F6O2S
Molecular Weight228.11 g/mol
Exact Mass227.97
IUPAC Name4,4,5,6,7,7-hexafluoro-1,3,2-dioxathiepane
SMILESFC1C(F)C(F)(F)OSOC1(F)F
InChIInChI=1S/C4H2F6O2S/c5-1-2(6)4(9,10)12-13-11-3(1,7)8/h1-2H
InChIKeyMWJLIZNZEDJRME-UHFFFAOYSA-N
XLogP2.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.11
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,3-trifluorothiirane
CID 54324343
2,2,3,5,6,6-hexafluoro-1,4-dioxane
CID 74024068
(4R)-1,1,2,2,3,3,4,5-octafluorocyclopentane
CID 167169999
1,1,2,2,3,4,5,6-octafluorocyclohexane
CID 22495201
1,1,2,2,3,3,4,5-octafluorocyclopentane
CID 2778426
2,2,5-trifluoro-1,3-dioxane
CID 154222537
4,5,5-trifluoro-1,3-oxathiolan-2-one
CID 59128181
1,4-difluorocubane
CID 11819150
rutherfordium;2,2,3-trifluorocyclopropan-1-ol
CID 59685229
2,3,4-trifluoro-4-(fluoromethyl)thiolane 1,1-dioxide
CID 87128598
4,4,5-trifluorotrioxane
CID 162226632
(3S,4R)-2,2,3,5,5-pentafluoro-4-fluorosulfonyloxyoxolane
CID 23261239

Frequently Asked Questions

What is the IUPAC name of 4,4,5,6,7,7-hexafluoro-1,3,2-dioxathiepane?
The IUPAC name of 4,4,5,6,7,7-hexafluoro-1,3,2-dioxathiepane (CID 89312221) is 4,4,5,6,7,7-hexafluoro-1,3,2-dioxathiepane.
What is the SMILES notation for 4,4,5,6,7,7-hexafluoro-1,3,2-dioxathiepane?
The canonical SMILES for 4,4,5,6,7,7-hexafluoro-1,3,2-dioxathiepane is FC1C(F)C(F)(F)OSOC1(F)F.
What is the InChIKey of 4,4,5,6,7,7-hexafluoro-1,3,2-dioxathiepane?
The InChIKey is MWJLIZNZEDJRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2F6O2S/c5-1-2(6)4(9,10)12-13-11-3(1,7)8/h1-2H.
What are the key properties of 4,4,5,6,7,7-hexafluoro-1,3,2-dioxathiepane?
4,4,5,6,7,7-hexafluoro-1,3,2-dioxathiepane has a molecular weight of 228.11 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,6,7,7-hexafluoro-1,3,2-dioxathiepane is sourced from PubChem (CID 89312221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).