4-oxo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane-3-carboxylic acid

C9H11F3O4S — CID 106469934

IUPAC4-oxo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane-3-carboxylic acid
SMILESO=C(O)C1(CCSC(F)(F)F)COCCC1=O
InChIInChI=1S/C9H11F3O4S/c10-9(11,12)17-4-2-8(7(14)15)5-16-3-1-6(8)13/h1-5H2,(H,14,15)
InChIKeyQYDUIOVVVOSSAK-UHFFFAOYSA-N
MW272.24 g/mol
LogP1.69
Rot. Bonds4

About 4-oxo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane-3-carboxylic acid

4-oxo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane-3-carboxylic acid (PubChem CID 106469934) has the molecular formula C9H11F3O4S and a molecular weight of 272.24 g/mol. Its IUPAC name is 4-oxo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane-3-carboxylic acid.

Molecular Properties

Compound Name4-oxo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane-3-carboxylic acid
PubChem CID106469934
Molecular FormulaC9H11F3O4S
Molecular Weight272.24 g/mol
Exact Mass272.03
IUPAC Name4-oxo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane-3-carboxylic acid
SMILESO=C(O)C1(CCSC(F)(F)F)COCCC1=O
InChIInChI=1S/C9H11F3O4S/c10-9(11,12)17-4-2-8(7(14)15)5-16-3-1-6(8)13/h1-5H2,(H,14,15)
InChIKeyQYDUIOVVVOSSAK-UHFFFAOYSA-N
XLogP1.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.24
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(Trifluoromethylsulfanyl)ethyl]oxane-3-carboxylic acid
CID 105793507
Ethyl 4-oxo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane-3-carboxylate
CID 106469688
4-Oxo-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid
CID 106469924
3-(2,2-Difluoroethyl)-4-oxooxane-3-carboxylic acid
CID 106470121
Ethyl 3-(2-methylsulfanylethyl)-4-oxooxane-3-carboxylate
CID 106469686
3-(2-Methylsulfanylethyl)-4-oxooxane-3-carboxylic acid
CID 106469932
3-(2-Methylsulfonylethyl)-4-oxooxane-3-carboxylic acid
CID 106469968
3-(3-Ethylsulfanylpropyl)-4-oxooxane-3-carboxylic acid
CID 106470089
3-(2-Ethylsulfanylethyl)-4-oxooxane-3-carboxylic acid
CID 106470137
3-(3-Methylsulfanylpropyl)-4-oxooxane-3-carboxylic acid
CID 106470138

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane-3-carboxylic acid?
The IUPAC name of 4-oxo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane-3-carboxylic acid (CID 106469934) is 4-oxo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane-3-carboxylic acid.
What is the SMILES notation for 4-oxo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane-3-carboxylic acid?
The canonical SMILES for 4-oxo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane-3-carboxylic acid is O=C(O)C1(CCSC(F)(F)F)COCCC1=O.
What is the InChIKey of 4-oxo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane-3-carboxylic acid?
The InChIKey is QYDUIOVVVOSSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O4S/c10-9(11,12)17-4-2-8(7(14)15)5-16-3-1-6(8)13/h1-5H2,(H,14,15).
What are the key properties of 4-oxo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane-3-carboxylic acid?
4-oxo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane-3-carboxylic acid has a molecular weight of 272.24 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane-3-carboxylic acid is sourced from PubChem (CID 106469934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).