4-(2-fluoroethynyl)-1,3,2-dioxathiolane 2,2-dioxide

C4H3FO4S — CID 88889769

IUPAC4-(2-fluoroethynyl)-1,3,2-dioxathiolane 2,2-dioxide
SMILESO=S1(=O)OCC(C#CF)O1
InChIInChI=1S/C4H3FO4S/c5-2-1-4-3-8-10(6,7)9-4/h4H,3H2
InChIKeyLRXHRXPNYSCFLN-UHFFFAOYSA-N
MW166.13 g/mol
LogP-0.42
Rot. Bonds

About 4-(2-fluoroethynyl)-1,3,2-dioxathiolane 2,2-dioxide

4-(2-fluoroethynyl)-1,3,2-dioxathiolane 2,2-dioxide (PubChem CID 88889769) has the molecular formula C4H3FO4S and a molecular weight of 166.13 g/mol. Its IUPAC name is 4-(2-fluoroethynyl)-1,3,2-dioxathiolane 2,2-dioxide.

Molecular Properties

Compound Name4-(2-fluoroethynyl)-1,3,2-dioxathiolane 2,2-dioxide
PubChem CID88889769
Molecular FormulaC4H3FO4S
Molecular Weight166.13 g/mol
Exact Mass165.97
IUPAC Name4-(2-fluoroethynyl)-1,3,2-dioxathiolane 2,2-dioxide
SMILESO=S1(=O)OCC(C#CF)O1
InChIInChI=1S/C4H3FO4S/c5-2-1-4-3-8-10(6,7)9-4/h4H,3H2
InChIKeyLRXHRXPNYSCFLN-UHFFFAOYSA-N
XLogP-0.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.13
LogP ≤ 5-0.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-fluoroethynyl)-1,3,2-dioxathiolane 2,2-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroethynyl)-1,3,2-dioxathiolane 2,2-dioxide?
The IUPAC name of 4-(2-fluoroethynyl)-1,3,2-dioxathiolane 2,2-dioxide (CID 88889769) is 4-(2-fluoroethynyl)-1,3,2-dioxathiolane 2,2-dioxide.
What is the SMILES notation for 4-(2-fluoroethynyl)-1,3,2-dioxathiolane 2,2-dioxide?
The canonical SMILES for 4-(2-fluoroethynyl)-1,3,2-dioxathiolane 2,2-dioxide is O=S1(=O)OCC(C#CF)O1.
What is the InChIKey of 4-(2-fluoroethynyl)-1,3,2-dioxathiolane 2,2-dioxide?
The InChIKey is LRXHRXPNYSCFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3FO4S/c5-2-1-4-3-8-10(6,7)9-4/h4H,3H2.
What are the key properties of 4-(2-fluoroethynyl)-1,3,2-dioxathiolane 2,2-dioxide?
4-(2-fluoroethynyl)-1,3,2-dioxathiolane 2,2-dioxide has a molecular weight of 166.13 g/mol, XLogP of -0.42, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethynyl)-1,3,2-dioxathiolane 2,2-dioxide is sourced from PubChem (CID 88889769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).