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

C8H13FO4S — CID 115034359

IUPAC3-(1,1-dioxothiolan-3-yl)-4-fluorobutanoic acid
SMILESO=C(O)CC(CF)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H13FO4S/c9-4-7(3-8(10)11)6-1-2-14(12,13)5-6/h6-7H,1-5H2,(H,10,11)
InChIKeyZBULQMDXFKJGQN-UHFFFAOYSA-N
MW224.25 g/mol
LogP0.48
Rot. Bonds4

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

3-(1,1-dioxothiolan-3-yl)-4-fluorobutanoic acid (PubChem CID 115034359) has the molecular formula C8H13FO4S and a molecular weight of 224.25 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)-4-fluorobutanoic acid.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)-4-fluorobutanoic acid
PubChem CID115034359
Molecular FormulaC8H13FO4S
Molecular Weight224.25 g/mol
Exact Mass224.05
IUPAC Name3-(1,1-dioxothiolan-3-yl)-4-fluorobutanoic acid
SMILESO=C(O)CC(CF)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H13FO4S/c9-4-7(3-8(10)11)6-1-2-14(12,13)5-6/h6-7H,1-5H2,(H,10,11)
InChIKeyZBULQMDXFKJGQN-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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiolan-3-yl)-4-fluorobutanoic acid?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)-4-fluorobutanoic acid (CID 115034359) is 3-(1,1-dioxothiolan-3-yl)-4-fluorobutanoic acid.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)-4-fluorobutanoic acid?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)-4-fluorobutanoic acid is O=C(O)CC(CF)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)-4-fluorobutanoic acid?
The InChIKey is ZBULQMDXFKJGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO4S/c9-4-7(3-8(10)11)6-1-2-14(12,13)5-6/h6-7H,1-5H2,(H,10,11).
What are the key properties of 3-(1,1-dioxothiolan-3-yl)-4-fluorobutanoic acid?
3-(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 3-(1,1-dioxothiolan-3-yl)-4-fluorobutanoic acid is sourced from PubChem (CID 115034359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).