2-(1,1-dioxothiolan-3-yl)-4-(trifluoromethoxy)butanoic acid

C9H13F3O5S — CID 79422442

IUPAC2-(1,1-dioxothiolan-3-yl)-4-(trifluoromethoxy)butanoic acid
SMILESO=C(O)C(CCOC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H13F3O5S/c10-9(11,12)17-3-1-7(8(13)14)6-2-4-18(15,16)5-6/h6-7H,1-5H2,(H,13,14)
InChIKeyGVCHTMCRRWOCJV-UHFFFAOYSA-N
MW290.26 g/mol
LogP1.05
Rot. Bonds5

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

2-(1,1-dioxothiolan-3-yl)-4-(trifluoromethoxy)butanoic acid (PubChem CID 79422442) has the molecular formula C9H13F3O5S and a molecular weight of 290.26 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-4-(trifluoromethoxy)butanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-4-(trifluoromethoxy)butanoic acid
PubChem CID79422442
Molecular FormulaC9H13F3O5S
Molecular Weight290.26 g/mol
Exact Mass290.04
IUPAC Name2-(1,1-dioxothiolan-3-yl)-4-(trifluoromethoxy)butanoic acid
SMILESO=C(O)C(CCOC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H13F3O5S/c10-9(11,12)17-3-1-7(8(13)14)6-2-4-18(15,16)5-6/h6-7H,1-5H2,(H,13,14)
InChIKeyGVCHTMCRRWOCJV-UHFFFAOYSA-N
XLogP1.05
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(1,1-dioxothiolan-3-yl)-4-(trifluoromethoxy)butanoic 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 2-(1,1-dioxothiolan-3-yl)-4-(trifluoromethoxy)butanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-(trifluoromethoxy)butanoic acid (CID 79422442) is 2-(1,1-dioxothiolan-3-yl)-4-(trifluoromethoxy)butanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-4-(trifluoromethoxy)butanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-4-(trifluoromethoxy)butanoic acid is O=C(O)C(CCOC(F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-4-(trifluoromethoxy)butanoic acid?
The InChIKey is GVCHTMCRRWOCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O5S/c10-9(11,12)17-3-1-7(8(13)14)6-2-4-18(15,16)5-6/h6-7H,1-5H2,(H,13,14).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-4-(trifluoromethoxy)butanoic acid?
2-(1,1-dioxothiolan-3-yl)-4-(trifluoromethoxy)butanoic acid has a molecular weight of 290.26 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-4-(trifluoromethoxy)butanoic acid is sourced from PubChem (CID 79422442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).