2,2,4,4,5,5-hexafluoro-1,3-oxathiolane 3,3-dioxide

C3F6O3S — CID 23234533

IUPAC2,2,4,4,5,5-hexafluoro-1,3-oxathiolane 3,3-dioxide
SMILESO=S1(=O)C(F)(F)OC(F)(F)C1(F)F
InChIInChI=1S/C3F6O3S/c4-1(5)2(6,7)13(10,11)3(8,9)12-1
InChIKeyLNGXNXWEZRYSOY-UHFFFAOYSA-N
MW230.08 g/mol
LogP1.17
Rot. Bonds

About 2,2,4,4,5,5-hexafluoro-1,3-oxathiolane 3,3-dioxide

2,2,4,4,5,5-hexafluoro-1,3-oxathiolane 3,3-dioxide (PubChem CID 23234533) has the molecular formula C3F6O3S and a molecular weight of 230.08 g/mol. Its IUPAC name is 2,2,4,4,5,5-hexafluoro-1,3-oxathiolane 3,3-dioxide.

Molecular Properties

Compound Name2,2,4,4,5,5-hexafluoro-1,3-oxathiolane 3,3-dioxide
PubChem CID23234533
Molecular FormulaC3F6O3S
Molecular Weight230.08 g/mol
Exact Mass229.95
IUPAC Name2,2,4,4,5,5-hexafluoro-1,3-oxathiolane 3,3-dioxide
SMILESO=S1(=O)C(F)(F)OC(F)(F)C1(F)F
InChIInChI=1S/C3F6O3S/c4-1(5)2(6,7)13(10,11)3(8,9)12-1
InChIKeyLNGXNXWEZRYSOY-UHFFFAOYSA-N
XLogP1.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.08
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

lithium 4,4,5,5-tetrafluoro-1lambda6,3lambda6-dithia-2-azanidacyclopentane 1,1,3,3-tetraoxide
CID 14123337
4-chloro-4,5,5-trifluoro-1,3,2-dioxathiolane 2,2-dioxide
CID 158657256
methane;2,2,3,3-tetrafluorooxirane
CID 174885785
3,3,4,4,5,5-hexafluoro-1,2,6-oxadithiane 2,2,6,6-tetraoxide
CID 20749597
3,3,4,4,5,5,6,6,7,7-decafluoro-1,2,8-oxadithiocane 2,2,8,8-tetraoxide
CID 54080609
3,3-difluoro-2,2,4,4-tetraoxo-1,5,2,4-dioxadithian-6-one
CID 58781637
2,2,3,3,5,5-hexafluorothiolane 1,1-dioxide
CID 87128473
2,2,3-trifluoro-3-methyloxirane
CID 22289961
2,2,3,4,5,5-hexafluorothiophene 1,1-dioxide
CID 89312231
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
2,2,4,4,5,5,7,7,8,8,10,10,11,11,13,13,14,14,16,16,17,17,19,19,20,20-hexacosafluoro-1,3,6,9,12,15,18-heptaoxacycloicosane
CID 86282027
2,2,3,3,5,5-hexafluoro-1,4-dioxane
CID 11194916

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4,5,5-hexafluoro-1,3-oxathiolane 3,3-dioxide?
The IUPAC name of 2,2,4,4,5,5-hexafluoro-1,3-oxathiolane 3,3-dioxide (CID 23234533) is 2,2,4,4,5,5-hexafluoro-1,3-oxathiolane 3,3-dioxide.
What is the SMILES notation for 2,2,4,4,5,5-hexafluoro-1,3-oxathiolane 3,3-dioxide?
The canonical SMILES for 2,2,4,4,5,5-hexafluoro-1,3-oxathiolane 3,3-dioxide is O=S1(=O)C(F)(F)OC(F)(F)C1(F)F.
What is the InChIKey of 2,2,4,4,5,5-hexafluoro-1,3-oxathiolane 3,3-dioxide?
The InChIKey is LNGXNXWEZRYSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3F6O3S/c4-1(5)2(6,7)13(10,11)3(8,9)12-1.
What are the key properties of 2,2,4,4,5,5-hexafluoro-1,3-oxathiolane 3,3-dioxide?
2,2,4,4,5,5-hexafluoro-1,3-oxathiolane 3,3-dioxide has a molecular weight of 230.08 g/mol, XLogP of 1.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,5,5-hexafluoro-1,3-oxathiolane 3,3-dioxide is sourced from PubChem (CID 23234533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).