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

C5H5FO3S — CID 88890137

IUPAC4-ethynyl-5-(fluoromethyl)-1,3,2-dioxathiolane 2-oxide
SMILESC#CC1OS(=O)OC1CF
InChIInChI=1S/C5H5FO3S/c1-2-4-5(3-6)9-10(7)8-4/h1,4-5H,3H2
InChIKeyDEDNUUINVGDLAN-UHFFFAOYSA-N
MW164.16 g/mol
LogP-0.05
Rot. Bonds1

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

4-ethynyl-5-(fluoromethyl)-1,3,2-dioxathiolane 2-oxide (PubChem CID 88890137) has the molecular formula C5H5FO3S and a molecular weight of 164.16 g/mol. Its IUPAC name is 4-ethynyl-5-(fluoromethyl)-1,3,2-dioxathiolane 2-oxide.

Molecular Properties

Compound Name4-ethynyl-5-(fluoromethyl)-1,3,2-dioxathiolane 2-oxide
PubChem CID88890137
Molecular FormulaC5H5FO3S
Molecular Weight164.16 g/mol
Exact Mass163.99
IUPAC Name4-ethynyl-5-(fluoromethyl)-1,3,2-dioxathiolane 2-oxide
SMILESC#CC1OS(=O)OC1CF
InChIInChI=1S/C5H5FO3S/c1-2-4-5(3-6)9-10(7)8-4/h1,4-5H,3H2
InChIKeyDEDNUUINVGDLAN-UHFFFAOYSA-N
XLogP-0.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Ethynyl-5-(trifluoromethyl)-1,3,2-dioxathiolane 2-oxide
CID 88889610
4-Ethynyl-4-fluoro-1,3,2-dioxathiolane 2,2-dioxide
CID 88889734
4-(2-Fluoroethynyl)-1,3,2-dioxathiolane 2,2-dioxide
CID 88889769
4-Ethynyl-5-fluoro-1,3,2-dioxathiolane 2-oxide
CID 88889775
4-(2-Fluoroethynyl)-1,3,2-dioxathiolane 2-oxide
CID 88890023
4-Ethynyl-4-fluoro-1,3,2-dioxathiolane 2-oxide
CID 89446111
4-Ethynyl-5-fluoro-1,3,2-dioxathiolane 2,2-dioxide
CID 89446147
4-Ethynyl-5-(fluoromethyl)-1,3,2-dioxathiolane 2,2-dioxide
CID 89449786
4-Ethynyl-5-(trifluoromethyl)-1,3,2-dioxathiolane
CID 89703551
4-(Difluoromethyl)-5-ethynyl-1,3,2-dioxathiolane 2,2-dioxide
CID 89760026
4-(Difluoromethyl)-5-ethynyl-1,3,2-dioxathiolane 2-oxide
CID 89760028
4-Ethynyl-1,3,2-dioxathiolane 2,2-dioxide
CID 88889496

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-5-(fluoromethyl)-1,3,2-dioxathiolane 2-oxide?
The IUPAC name of 4-ethynyl-5-(fluoromethyl)-1,3,2-dioxathiolane 2-oxide (CID 88890137) is 4-ethynyl-5-(fluoromethyl)-1,3,2-dioxathiolane 2-oxide.
What is the SMILES notation for 4-ethynyl-5-(fluoromethyl)-1,3,2-dioxathiolane 2-oxide?
The canonical SMILES for 4-ethynyl-5-(fluoromethyl)-1,3,2-dioxathiolane 2-oxide is C#CC1OS(=O)OC1CF.
What is the InChIKey of 4-ethynyl-5-(fluoromethyl)-1,3,2-dioxathiolane 2-oxide?
The InChIKey is DEDNUUINVGDLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5FO3S/c1-2-4-5(3-6)9-10(7)8-4/h1,4-5H,3H2.
What are the key properties of 4-ethynyl-5-(fluoromethyl)-1,3,2-dioxathiolane 2-oxide?
4-ethynyl-5-(fluoromethyl)-1,3,2-dioxathiolane 2-oxide has a molecular weight of 164.16 g/mol, XLogP of -0.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-5-(fluoromethyl)-1,3,2-dioxathiolane 2-oxide is sourced from PubChem (CID 88890137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).