4-ethynyl-3,5-difluorooxathiolane 2,2-dioxide

C5H4F2O3S — CID 89446970

IUPAC4-ethynyl-3,5-difluorooxathiolane 2,2-dioxide
SMILESC#CC1C(F)OS(=O)(=O)C1F
InChIInChI=1S/C5H4F2O3S/c1-2-3-4(6)10-11(8,9)5(3)7/h1,3-5H
InChIKeyAPLWHWFXJOLIPX-UHFFFAOYSA-N
MW182.15 g/mol
LogP0.19
Rot. Bonds

About 4-ethynyl-3,5-difluorooxathiolane 2,2-dioxide

4-ethynyl-3,5-difluorooxathiolane 2,2-dioxide (PubChem CID 89446970) has the molecular formula C5H4F2O3S and a molecular weight of 182.15 g/mol. Its IUPAC name is 4-ethynyl-3,5-difluorooxathiolane 2,2-dioxide.

Molecular Properties

Compound Name4-ethynyl-3,5-difluorooxathiolane 2,2-dioxide
PubChem CID89446970
Molecular FormulaC5H4F2O3S
Molecular Weight182.15 g/mol
Exact Mass181.98
IUPAC Name4-ethynyl-3,5-difluorooxathiolane 2,2-dioxide
SMILESC#CC1C(F)OS(=O)(=O)C1F
InChIInChI=1S/C5H4F2O3S/c1-2-3-4(6)10-11(8,9)5(3)7/h1,3-5H
InChIKeyAPLWHWFXJOLIPX-UHFFFAOYSA-N
XLogP0.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.15
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-3,5-difluorooxathiolane 2,2-dioxide?
The IUPAC name of 4-ethynyl-3,5-difluorooxathiolane 2,2-dioxide (CID 89446970) is 4-ethynyl-3,5-difluorooxathiolane 2,2-dioxide.
What is the SMILES notation for 4-ethynyl-3,5-difluorooxathiolane 2,2-dioxide?
The canonical SMILES for 4-ethynyl-3,5-difluorooxathiolane 2,2-dioxide is C#CC1C(F)OS(=O)(=O)C1F.
What is the InChIKey of 4-ethynyl-3,5-difluorooxathiolane 2,2-dioxide?
The InChIKey is APLWHWFXJOLIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F2O3S/c1-2-3-4(6)10-11(8,9)5(3)7/h1,3-5H.
What are the key properties of 4-ethynyl-3,5-difluorooxathiolane 2,2-dioxide?
4-ethynyl-3,5-difluorooxathiolane 2,2-dioxide has a molecular weight of 182.15 g/mol, XLogP of 0.19, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-3,5-difluorooxathiolane 2,2-dioxide is sourced from PubChem (CID 89446970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).