2-(1,1-dioxothiolan-3-yl)-4-fluorobutanoic acid

C8H13FO4S — CID 80694793

IUPAC2-(1,1-dioxothiolan-3-yl)-4-fluorobutanoic acid
SMILESO=C(O)C(CCF)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H13FO4S/c9-3-1-7(8(10)11)6-2-4-14(12,13)5-6/h6-7H,1-5H2,(H,10,11)
InChIKeyVOEZFKBHWCLBPG-UHFFFAOYSA-N
MW224.25 g/mol
LogP0.48
Rot. Bonds4

About 2-(1,1-dioxothiolan-3-yl)-4-fluorobutanoic acid

2-(1,1-dioxothiolan-3-yl)-4-fluorobutanoic acid (PubChem CID 80694793) has the molecular formula C8H13FO4S and a molecular weight of 224.25 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-4-fluorobutanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-4-fluorobutanoic acid
PubChem CID80694793
Molecular FormulaC8H13FO4S
Molecular Weight224.25 g/mol
Exact Mass224.05
IUPAC Name2-(1,1-dioxothiolan-3-yl)-4-fluorobutanoic acid
SMILESO=C(O)C(CCF)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H13FO4S/c9-3-1-7(8(10)11)6-2-4-14(12,13)5-6/h6-7H,1-5H2,(H,10,11)
InChIKeyVOEZFKBHWCLBPG-UHFFFAOYSA-N
XLogP0.48
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(1,1-dioxothiolan-3-yl)-4-fluorobutanoic acid 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 2-(1,1-dioxothiolan-3-yl)-4-fluorobutanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-fluorobutanoic acid (CID 80694793) is 2-(1,1-dioxothiolan-3-yl)-4-fluorobutanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-4-fluorobutanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-4-fluorobutanoic acid is O=C(O)C(CCF)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-4-fluorobutanoic acid?
The InChIKey is VOEZFKBHWCLBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO4S/c9-3-1-7(8(10)11)6-2-4-14(12,13)5-6/h6-7H,1-5H2,(H,10,11).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-4-fluorobutanoic acid?
2-(1,1-dioxothiolan-3-yl)-4-fluorobutanoic acid has a molecular weight of 224.25 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-4-fluorobutanoic acid is sourced from PubChem (CID 80694793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).