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

C8H12F2O4S — CID 115044626

IUPAC3-(1,1-dioxothiolan-3-yl)-4,4-difluorobutanoic acid
SMILESO=C(O)CC(C(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H12F2O4S/c9-8(10)6(3-7(11)12)5-1-2-15(13,14)4-5/h5-6,8H,1-4H2,(H,11,12)
InChIKeyYCCIJKHTAAJWJG-UHFFFAOYSA-N
MW242.24 g/mol
LogP0.78
Rot. Bonds4

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

3-(1,1-dioxothiolan-3-yl)-4,4-difluorobutanoic acid (PubChem CID 115044626) has the molecular formula C8H12F2O4S and a molecular weight of 242.24 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)-4,4-difluorobutanoic acid.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)-4,4-difluorobutanoic acid
PubChem CID115044626
Molecular FormulaC8H12F2O4S
Molecular Weight242.24 g/mol
Exact Mass242.04
IUPAC Name3-(1,1-dioxothiolan-3-yl)-4,4-difluorobutanoic acid
SMILESO=C(O)CC(C(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H12F2O4S/c9-8(10)6(3-7(11)12)5-1-2-15(13,14)4-5/h5-6,8H,1-4H2,(H,11,12)
InChIKeyYCCIJKHTAAJWJG-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 3-(1,1-dioxothiolan-3-yl)-4,4-difluorobutanoic acid?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)-4,4-difluorobutanoic acid (CID 115044626) is 3-(1,1-dioxothiolan-3-yl)-4,4-difluorobutanoic acid.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)-4,4-difluorobutanoic acid?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)-4,4-difluorobutanoic acid is O=C(O)CC(C(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)-4,4-difluorobutanoic acid?
The InChIKey is YCCIJKHTAAJWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O4S/c9-8(10)6(3-7(11)12)5-1-2-15(13,14)4-5/h5-6,8H,1-4H2,(H,11,12).
What are the key properties of 3-(1,1-dioxothiolan-3-yl)-4,4-difluorobutanoic acid?
3-(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 3-(1,1-dioxothiolan-3-yl)-4,4-difluorobutanoic acid is sourced from PubChem (CID 115044626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).