4-(1,1-difluoroethyl)-1,1-dioxothiane-4-carboxylic acid

C8H12F2O4S — CID 84801612

IUPAC4-(1,1-difluoroethyl)-1,1-dioxothiane-4-carboxylic acid
SMILESCC(F)(F)C1(C(=O)O)CCS(=O)(=O)CC1
InChIInChI=1S/C8H12F2O4S/c1-7(9,10)8(6(11)12)2-4-15(13,14)5-3-8/h2-5H2,1H3,(H,11,12)
InChIKeyOSYJEPBJNBIOPS-UHFFFAOYSA-N
MW242.24 g/mol
LogP0.92
Rot. Bonds2

About 4-(1,1-difluoroethyl)-1,1-dioxothiane-4-carboxylic acid

4-(1,1-difluoroethyl)-1,1-dioxothiane-4-carboxylic acid (PubChem CID 84801612) has the molecular formula C8H12F2O4S and a molecular weight of 242.24 g/mol. Its IUPAC name is 4-(1,1-difluoroethyl)-1,1-dioxothiane-4-carboxylic acid.

Molecular Properties

Compound Name4-(1,1-difluoroethyl)-1,1-dioxothiane-4-carboxylic acid
PubChem CID84801612
Molecular FormulaC8H12F2O4S
Molecular Weight242.24 g/mol
Exact Mass242.04
IUPAC Name4-(1,1-difluoroethyl)-1,1-dioxothiane-4-carboxylic acid
SMILESCC(F)(F)C1(C(=O)O)CCS(=O)(=O)CC1
InChIInChI=1S/C8H12F2O4S/c1-7(9,10)8(6(11)12)2-4-15(13,14)5-3-8/h2-5H2,1H3,(H,11,12)
InChIKeyOSYJEPBJNBIOPS-UHFFFAOYSA-N
XLogP0.92
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(1,1-difluoroethyl)-1,1-dioxothiane-4-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 4-(1,1-difluoroethyl)-1,1-dioxothiane-4-carboxylic acid?
The IUPAC name of 4-(1,1-difluoroethyl)-1,1-dioxothiane-4-carboxylic acid (CID 84801612) is 4-(1,1-difluoroethyl)-1,1-dioxothiane-4-carboxylic acid.
What is the SMILES notation for 4-(1,1-difluoroethyl)-1,1-dioxothiane-4-carboxylic acid?
The canonical SMILES for 4-(1,1-difluoroethyl)-1,1-dioxothiane-4-carboxylic acid is CC(F)(F)C1(C(=O)O)CCS(=O)(=O)CC1.
What is the InChIKey of 4-(1,1-difluoroethyl)-1,1-dioxothiane-4-carboxylic acid?
The InChIKey is OSYJEPBJNBIOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O4S/c1-7(9,10)8(6(11)12)2-4-15(13,14)5-3-8/h2-5H2,1H3,(H,11,12).
What are the key properties of 4-(1,1-difluoroethyl)-1,1-dioxothiane-4-carboxylic acid?
4-(1,1-difluoroethyl)-1,1-dioxothiane-4-carboxylic acid has a molecular weight of 242.24 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluoroethyl)-1,1-dioxothiane-4-carboxylic acid is sourced from PubChem (CID 84801612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).