3-fluoro-1,1-dioxothiolane-3-carboxylic acid

C5H7FO4S — CID 84768658

IUPAC3-fluoro-1,1-dioxothiolane-3-carboxylic acid
SMILESO=C(O)C1(F)CCS(=O)(=O)C1
InChIInChI=1S/C5H7FO4S/c6-5(4(7)8)1-2-11(9,10)3-5/h1-3H2,(H,7,8)
InChIKeyPNGVBYRYXMAKKG-UHFFFAOYSA-N
MW182.17 g/mol
LogP-0.40
Rot. Bonds1

About 3-fluoro-1,1-dioxothiolane-3-carboxylic acid

3-fluoro-1,1-dioxothiolane-3-carboxylic acid (PubChem CID 84768658) has the molecular formula C5H7FO4S and a molecular weight of 182.17 g/mol. Its IUPAC name is 3-fluoro-1,1-dioxothiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1,1-dioxothiolane-3-carboxylic acid
PubChem CID84768658
Molecular FormulaC5H7FO4S
Molecular Weight182.17 g/mol
Exact Mass182.00
IUPAC Name3-fluoro-1,1-dioxothiolane-3-carboxylic acid
SMILESO=C(O)C1(F)CCS(=O)(=O)C1
InChIInChI=1S/C5H7FO4S/c6-5(4(7)8)1-2-11(9,10)3-5/h1-3H2,(H,7,8)
InChIKeyPNGVBYRYXMAKKG-UHFFFAOYSA-N
XLogP-0.40
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1,1-dioxothiolane-3-carboxylic acid?
The IUPAC name of 3-fluoro-1,1-dioxothiolane-3-carboxylic acid (CID 84768658) is 3-fluoro-1,1-dioxothiolane-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1,1-dioxothiolane-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1,1-dioxothiolane-3-carboxylic acid is O=C(O)C1(F)CCS(=O)(=O)C1.
What is the InChIKey of 3-fluoro-1,1-dioxothiolane-3-carboxylic acid?
The InChIKey is PNGVBYRYXMAKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7FO4S/c6-5(4(7)8)1-2-11(9,10)3-5/h1-3H2,(H,7,8).
What are the key properties of 3-fluoro-1,1-dioxothiolane-3-carboxylic acid?
3-fluoro-1,1-dioxothiolane-3-carboxylic acid has a molecular weight of 182.17 g/mol, XLogP of -0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1,1-dioxothiolane-3-carboxylic acid is sourced from PubChem (CID 84768658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).