4-ethynyl-5-(trifluoromethyl)-1,3,2-dioxathiolane 2-oxide

C5H3F3O3S — CID 88889610

IUPAC4-ethynyl-5-(trifluoromethyl)-1,3,2-dioxathiolane 2-oxide
SMILESC#CC1OS(=O)OC1C(F)(F)F
InChIInChI=1S/C5H3F3O3S/c1-2-3-4(5(6,7)8)11-12(9)10-3/h1,3-4H
InChIKeyBFDKSUVEWDJOIL-UHFFFAOYSA-N
MW200.14 g/mol
LogP0.54
Rot. Bonds

About 4-ethynyl-5-(trifluoromethyl)-1,3,2-dioxathiolane 2-oxide

4-ethynyl-5-(trifluoromethyl)-1,3,2-dioxathiolane 2-oxide (PubChem CID 88889610) has the molecular formula C5H3F3O3S and a molecular weight of 200.14 g/mol. Its IUPAC name is 4-ethynyl-5-(trifluoromethyl)-1,3,2-dioxathiolane 2-oxide.

Molecular Properties

Compound Name4-ethynyl-5-(trifluoromethyl)-1,3,2-dioxathiolane 2-oxide
PubChem CID88889610
Molecular FormulaC5H3F3O3S
Molecular Weight200.14 g/mol
Exact Mass199.98
IUPAC Name4-ethynyl-5-(trifluoromethyl)-1,3,2-dioxathiolane 2-oxide
SMILESC#CC1OS(=O)OC1C(F)(F)F
InChIInChI=1S/C5H3F3O3S/c1-2-3-4(5(6,7)8)11-12(9)10-3/h1,3-4H
InChIKeyBFDKSUVEWDJOIL-UHFFFAOYSA-N
XLogP0.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.14
LogP ≤ 50.54
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-5-(trifluoromethyl)-1,3,2-dioxathiolane 2-oxide?
The IUPAC name of 4-ethynyl-5-(trifluoromethyl)-1,3,2-dioxathiolane 2-oxide (CID 88889610) is 4-ethynyl-5-(trifluoromethyl)-1,3,2-dioxathiolane 2-oxide.
What is the SMILES notation for 4-ethynyl-5-(trifluoromethyl)-1,3,2-dioxathiolane 2-oxide?
The canonical SMILES for 4-ethynyl-5-(trifluoromethyl)-1,3,2-dioxathiolane 2-oxide is C#CC1OS(=O)OC1C(F)(F)F.
What is the InChIKey of 4-ethynyl-5-(trifluoromethyl)-1,3,2-dioxathiolane 2-oxide?
The InChIKey is BFDKSUVEWDJOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3O3S/c1-2-3-4(5(6,7)8)11-12(9)10-3/h1,3-4H.
What are the key properties of 4-ethynyl-5-(trifluoromethyl)-1,3,2-dioxathiolane 2-oxide?
4-ethynyl-5-(trifluoromethyl)-1,3,2-dioxathiolane 2-oxide has a molecular weight of 200.14 g/mol, XLogP of 0.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-5-(trifluoromethyl)-1,3,2-dioxathiolane 2-oxide is sourced from PubChem (CID 88889610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).