4-ethynyl-4-fluoro-1,3,2-dioxathiolane 2-oxide

C4H3FO3S — CID 89446111

IUPAC4-ethynyl-4-fluoro-1,3,2-dioxathiolane 2-oxide
SMILESC#CC1(F)COS(=O)O1
InChIInChI=1S/C4H3FO3S/c1-2-4(5)3-7-9(6)8-4/h1H,3H2
InChIKeyBFMCELUPBXBLLU-UHFFFAOYSA-N
MW150.13 g/mol
LogP-0.09
Rot. Bonds

About 4-ethynyl-4-fluoro-1,3,2-dioxathiolane 2-oxide

4-ethynyl-4-fluoro-1,3,2-dioxathiolane 2-oxide (PubChem CID 89446111) has the molecular formula C4H3FO3S and a molecular weight of 150.13 g/mol. Its IUPAC name is 4-ethynyl-4-fluoro-1,3,2-dioxathiolane 2-oxide.

Molecular Properties

Compound Name4-ethynyl-4-fluoro-1,3,2-dioxathiolane 2-oxide
PubChem CID89446111
Molecular FormulaC4H3FO3S
Molecular Weight150.13 g/mol
Exact Mass149.98
IUPAC Name4-ethynyl-4-fluoro-1,3,2-dioxathiolane 2-oxide
SMILESC#CC1(F)COS(=O)O1
InChIInChI=1S/C4H3FO3S/c1-2-4(5)3-7-9(6)8-4/h1H,3H2
InChIKeyBFMCELUPBXBLLU-UHFFFAOYSA-N
XLogP-0.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.13
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-4-fluoro-1,3,2-dioxathiolane 2-oxide?
The IUPAC name of 4-ethynyl-4-fluoro-1,3,2-dioxathiolane 2-oxide (CID 89446111) is 4-ethynyl-4-fluoro-1,3,2-dioxathiolane 2-oxide.
What is the SMILES notation for 4-ethynyl-4-fluoro-1,3,2-dioxathiolane 2-oxide?
The canonical SMILES for 4-ethynyl-4-fluoro-1,3,2-dioxathiolane 2-oxide is C#CC1(F)COS(=O)O1.
What is the InChIKey of 4-ethynyl-4-fluoro-1,3,2-dioxathiolane 2-oxide?
The InChIKey is BFMCELUPBXBLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3FO3S/c1-2-4(5)3-7-9(6)8-4/h1H,3H2.
What are the key properties of 4-ethynyl-4-fluoro-1,3,2-dioxathiolane 2-oxide?
4-ethynyl-4-fluoro-1,3,2-dioxathiolane 2-oxide has a molecular weight of 150.13 g/mol, XLogP of -0.09, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-4-fluoro-1,3,2-dioxathiolane 2-oxide is sourced from PubChem (CID 89446111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).