4-ethynyl-5-(fluoromethyl)-1,3,2-dioxathiolane 2,2-dioxide

C5H5FO4S — CID 89449786

IUPAC4-ethynyl-5-(fluoromethyl)-1,3,2-dioxathiolane 2,2-dioxide
SMILESC#CC1OS(=O)(=O)OC1CF
InChIInChI=1S/C5H5FO4S/c1-2-4-5(3-6)10-11(7,8)9-4/h1,4-5H,3H2
InChIKeyUPPOHINGVKJGAV-UHFFFAOYSA-N
MW180.16 g/mol
LogP-0.38
Rot. Bonds1

About 4-ethynyl-5-(fluoromethyl)-1,3,2-dioxathiolane 2,2-dioxide

4-ethynyl-5-(fluoromethyl)-1,3,2-dioxathiolane 2,2-dioxide (PubChem CID 89449786) has the molecular formula C5H5FO4S and a molecular weight of 180.16 g/mol. Its IUPAC name is 4-ethynyl-5-(fluoromethyl)-1,3,2-dioxathiolane 2,2-dioxide.

Molecular Properties

Compound Name4-ethynyl-5-(fluoromethyl)-1,3,2-dioxathiolane 2,2-dioxide
PubChem CID89449786
Molecular FormulaC5H5FO4S
Molecular Weight180.16 g/mol
Exact Mass179.99
IUPAC Name4-ethynyl-5-(fluoromethyl)-1,3,2-dioxathiolane 2,2-dioxide
SMILESC#CC1OS(=O)(=O)OC1CF
InChIInChI=1S/C5H5FO4S/c1-2-4-5(3-6)10-11(7,8)9-4/h1,4-5H,3H2
InChIKeyUPPOHINGVKJGAV-UHFFFAOYSA-N
XLogP-0.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-5-(fluoromethyl)-1,3,2-dioxathiolane 2,2-dioxide?
The IUPAC name of 4-ethynyl-5-(fluoromethyl)-1,3,2-dioxathiolane 2,2-dioxide (CID 89449786) is 4-ethynyl-5-(fluoromethyl)-1,3,2-dioxathiolane 2,2-dioxide.
What is the SMILES notation for 4-ethynyl-5-(fluoromethyl)-1,3,2-dioxathiolane 2,2-dioxide?
The canonical SMILES for 4-ethynyl-5-(fluoromethyl)-1,3,2-dioxathiolane 2,2-dioxide is C#CC1OS(=O)(=O)OC1CF.
What is the InChIKey of 4-ethynyl-5-(fluoromethyl)-1,3,2-dioxathiolane 2,2-dioxide?
The InChIKey is UPPOHINGVKJGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5FO4S/c1-2-4-5(3-6)10-11(7,8)9-4/h1,4-5H,3H2.
What are the key properties of 4-ethynyl-5-(fluoromethyl)-1,3,2-dioxathiolane 2,2-dioxide?
4-ethynyl-5-(fluoromethyl)-1,3,2-dioxathiolane 2,2-dioxide has a molecular weight of 180.16 g/mol, XLogP of -0.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-5-(fluoromethyl)-1,3,2-dioxathiolane 2,2-dioxide is sourced from PubChem (CID 89449786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).