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

C8H12F2O4S — CID 79425653

IUPAC2-(1,1-dioxothiolan-3-yl)-4,4-difluorobutanoic acid
SMILESO=C(O)C(CC(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H12F2O4S/c9-7(10)3-6(8(11)12)5-1-2-15(13,14)4-5/h5-7H,1-4H2,(H,11,12)
InChIKeyXOTUNBMQSJASTH-UHFFFAOYSA-N
MW242.24 g/mol
LogP0.78
Rot. Bonds4

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

2-(1,1-dioxothiolan-3-yl)-4,4-difluorobutanoic acid (PubChem CID 79425653) has the molecular formula C8H12F2O4S and a molecular weight of 242.24 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-4,4-difluorobutanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-4,4-difluorobutanoic acid
PubChem CID79425653
Molecular FormulaC8H12F2O4S
Molecular Weight242.24 g/mol
Exact Mass242.04
IUPAC Name2-(1,1-dioxothiolan-3-yl)-4,4-difluorobutanoic acid
SMILESO=C(O)C(CC(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H12F2O4S/c9-7(10)3-6(8(11)12)5-1-2-15(13,14)4-5/h5-7H,1-4H2,(H,11,12)
InChIKeyXOTUNBMQSJASTH-UHFFFAOYSA-N
XLogP0.78
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4,4-difluorobutanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4,4-difluorobutanoic acid (CID 79425653) is 2-(1,1-dioxothiolan-3-yl)-4,4-difluorobutanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-4,4-difluorobutanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-4,4-difluorobutanoic acid is O=C(O)C(CC(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-4,4-difluorobutanoic acid?
The InChIKey is XOTUNBMQSJASTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O4S/c9-7(10)3-6(8(11)12)5-1-2-15(13,14)4-5/h5-7H,1-4H2,(H,11,12).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-4,4-difluorobutanoic acid?
2-(1,1-dioxothiolan-3-yl)-4,4-difluorobutanoic acid has a molecular weight of 242.24 g/mol, XLogP of 0.78, 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)-4,4-difluorobutanoic acid is sourced from PubChem (CID 79425653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).