5-ethynyl-4-fluorooxathiolane 2,2-dioxide

C5H5FO3S — CID 88889801

IUPAC5-ethynyl-4-fluorooxathiolane 2,2-dioxide
SMILESC#CC1OS(=O)(=O)CC1F
InChIInChI=1S/C5H5FO3S/c1-2-5-4(6)3-10(7,8)9-5/h1,4-5H,3H2
InChIKeyHCSVCNBFAKUFEM-UHFFFAOYSA-N
MW164.16 g/mol
LogP-0.31
Rot. Bonds

About 5-ethynyl-4-fluorooxathiolane 2,2-dioxide

5-ethynyl-4-fluorooxathiolane 2,2-dioxide (PubChem CID 88889801) has the molecular formula C5H5FO3S and a molecular weight of 164.16 g/mol. Its IUPAC name is 5-ethynyl-4-fluorooxathiolane 2,2-dioxide.

Molecular Properties

Compound Name5-ethynyl-4-fluorooxathiolane 2,2-dioxide
PubChem CID88889801
Molecular FormulaC5H5FO3S
Molecular Weight164.16 g/mol
Exact Mass163.99
IUPAC Name5-ethynyl-4-fluorooxathiolane 2,2-dioxide
SMILESC#CC1OS(=O)(=O)CC1F
InChIInChI=1S/C5H5FO3S/c1-2-5-4(6)3-10(7,8)9-5/h1,4-5H,3H2
InChIKeyHCSVCNBFAKUFEM-UHFFFAOYSA-N
XLogP-0.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-4-fluorooxathiolane 2,2-dioxide?
The IUPAC name of 5-ethynyl-4-fluorooxathiolane 2,2-dioxide (CID 88889801) is 5-ethynyl-4-fluorooxathiolane 2,2-dioxide.
What is the SMILES notation for 5-ethynyl-4-fluorooxathiolane 2,2-dioxide?
The canonical SMILES for 5-ethynyl-4-fluorooxathiolane 2,2-dioxide is C#CC1OS(=O)(=O)CC1F.
What is the InChIKey of 5-ethynyl-4-fluorooxathiolane 2,2-dioxide?
The InChIKey is HCSVCNBFAKUFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5FO3S/c1-2-5-4(6)3-10(7,8)9-5/h1,4-5H,3H2.
What are the key properties of 5-ethynyl-4-fluorooxathiolane 2,2-dioxide?
5-ethynyl-4-fluorooxathiolane 2,2-dioxide has a molecular weight of 164.16 g/mol, XLogP of -0.31, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-4-fluorooxathiolane 2,2-dioxide is sourced from PubChem (CID 88889801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).