3-oxo-4-(trifluoromethyl)thiolane-2-carboxylic acid

C6H5F3O3S — CID 18434828

IUPAC3-oxo-4-(trifluoromethyl)thiolane-2-carboxylic acid
SMILESO=C(O)C1SCC(C(F)(F)F)C1=O
InChIInChI=1S/C6H5F3O3S/c7-6(8,9)2-1-13-4(3(2)10)5(11)12/h2,4H,1H2,(H,11,12)
InChIKeyBBPLBOZLVRWZBG-UHFFFAOYSA-N
MW214.16 g/mol
LogP0.93
Rot. Bonds1

About 3-oxo-4-(trifluoromethyl)thiolane-2-carboxylic acid

3-oxo-4-(trifluoromethyl)thiolane-2-carboxylic acid (PubChem CID 18434828) has the molecular formula C6H5F3O3S and a molecular weight of 214.16 g/mol. Its IUPAC name is 3-oxo-4-(trifluoromethyl)thiolane-2-carboxylic acid.

Molecular Properties

Compound Name3-oxo-4-(trifluoromethyl)thiolane-2-carboxylic acid
PubChem CID18434828
Molecular FormulaC6H5F3O3S
Molecular Weight214.16 g/mol
Exact Mass213.99
IUPAC Name3-oxo-4-(trifluoromethyl)thiolane-2-carboxylic acid
SMILESO=C(O)C1SCC(C(F)(F)F)C1=O
InChIInChI=1S/C6H5F3O3S/c7-6(8,9)2-1-13-4(3(2)10)5(11)12/h2,4H,1H2,(H,11,12)
InChIKeyBBPLBOZLVRWZBG-UHFFFAOYSA-N
XLogP0.93
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.16
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-4-(trifluoromethyl)thiolane-2-carboxylic acid?
The IUPAC name of 3-oxo-4-(trifluoromethyl)thiolane-2-carboxylic acid (CID 18434828) is 3-oxo-4-(trifluoromethyl)thiolane-2-carboxylic acid.
What is the SMILES notation for 3-oxo-4-(trifluoromethyl)thiolane-2-carboxylic acid?
The canonical SMILES for 3-oxo-4-(trifluoromethyl)thiolane-2-carboxylic acid is O=C(O)C1SCC(C(F)(F)F)C1=O.
What is the InChIKey of 3-oxo-4-(trifluoromethyl)thiolane-2-carboxylic acid?
The InChIKey is BBPLBOZLVRWZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3O3S/c7-6(8,9)2-1-13-4(3(2)10)5(11)12/h2,4H,1H2,(H,11,12).
What are the key properties of 3-oxo-4-(trifluoromethyl)thiolane-2-carboxylic acid?
3-oxo-4-(trifluoromethyl)thiolane-2-carboxylic acid has a molecular weight of 214.16 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4-(trifluoromethyl)thiolane-2-carboxylic acid is sourced from PubChem (CID 18434828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).