1,1-dioxo-3-(2,2,2-trifluoroethyl)thiolane-3-carboxylic acid

C7H9F3O4S — CID 115337894

IUPAC1,1-dioxo-3-(2,2,2-trifluoroethyl)thiolane-3-carboxylic acid
SMILESO=C(O)C1(CC(F)(F)F)CCS(=O)(=O)C1
InChIInChI=1S/C7H9F3O4S/c8-7(9,10)3-6(5(11)12)1-2-15(13,14)4-6/h1-4H2,(H,11,12)
InChIKeyMDOYBELBJXWJQM-UHFFFAOYSA-N
MW246.21 g/mol
LogP0.83
Rot. Bonds2

About 1,1-dioxo-3-(2,2,2-trifluoroethyl)thiolane-3-carboxylic acid

1,1-dioxo-3-(2,2,2-trifluoroethyl)thiolane-3-carboxylic acid (PubChem CID 115337894) has the molecular formula C7H9F3O4S and a molecular weight of 246.21 g/mol. Its IUPAC name is 1,1-dioxo-3-(2,2,2-trifluoroethyl)thiolane-3-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxo-3-(2,2,2-trifluoroethyl)thiolane-3-carboxylic acid
PubChem CID115337894
Molecular FormulaC7H9F3O4S
Molecular Weight246.21 g/mol
Exact Mass246.02
IUPAC Name1,1-dioxo-3-(2,2,2-trifluoroethyl)thiolane-3-carboxylic acid
SMILESO=C(O)C1(CC(F)(F)F)CCS(=O)(=O)C1
InChIInChI=1S/C7H9F3O4S/c8-7(9,10)3-6(5(11)12)1-2-15(13,14)4-6/h1-4H2,(H,11,12)
InChIKeyMDOYBELBJXWJQM-UHFFFAOYSA-N
XLogP0.83
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1,1-dioxo-3-(2,2,2-trifluoroethyl)thiolane-3-carboxylic 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 1,1-dioxo-3-(2,2,2-trifluoroethyl)thiolane-3-carboxylic acid?
The IUPAC name of 1,1-dioxo-3-(2,2,2-trifluoroethyl)thiolane-3-carboxylic acid (CID 115337894) is 1,1-dioxo-3-(2,2,2-trifluoroethyl)thiolane-3-carboxylic acid.
What is the SMILES notation for 1,1-dioxo-3-(2,2,2-trifluoroethyl)thiolane-3-carboxylic acid?
The canonical SMILES for 1,1-dioxo-3-(2,2,2-trifluoroethyl)thiolane-3-carboxylic acid is O=C(O)C1(CC(F)(F)F)CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-3-(2,2,2-trifluoroethyl)thiolane-3-carboxylic acid?
The InChIKey is MDOYBELBJXWJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O4S/c8-7(9,10)3-6(5(11)12)1-2-15(13,14)4-6/h1-4H2,(H,11,12).
What are the key properties of 1,1-dioxo-3-(2,2,2-trifluoroethyl)thiolane-3-carboxylic acid?
1,1-dioxo-3-(2,2,2-trifluoroethyl)thiolane-3-carboxylic acid has a molecular weight of 246.21 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3-(2,2,2-trifluoroethyl)thiolane-3-carboxylic acid is sourced from PubChem (CID 115337894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).