ethyl 3-(1,1-dioxothiolan-3-yl)-2,2-difluoro-3-oxopropanoate

C9H12F2O5S — CID 115337137

IUPACethyl 3-(1,1-dioxothiolan-3-yl)-2,2-difluoro-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H12F2O5S/c1-2-16-8(13)9(10,11)7(12)6-3-4-17(14,15)5-6/h6H,2-5H2,1H3
InChIKeySPROGTPHLOZFQO-UHFFFAOYSA-N
MW270.25 g/mol
LogP0.19
Rot. Bonds4

About ethyl 3-(1,1-dioxothiolan-3-yl)-2,2-difluoro-3-oxopropanoate

ethyl 3-(1,1-dioxothiolan-3-yl)-2,2-difluoro-3-oxopropanoate (PubChem CID 115337137) has the molecular formula C9H12F2O5S and a molecular weight of 270.25 g/mol. Its IUPAC name is ethyl 3-(1,1-dioxothiolan-3-yl)-2,2-difluoro-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(1,1-dioxothiolan-3-yl)-2,2-difluoro-3-oxopropanoate
PubChem CID115337137
Molecular FormulaC9H12F2O5S
Molecular Weight270.25 g/mol
Exact Mass270.04
IUPAC Nameethyl 3-(1,1-dioxothiolan-3-yl)-2,2-difluoro-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H12F2O5S/c1-2-16-8(13)9(10,11)7(12)6-3-4-17(14,15)5-6/h6H,2-5H2,1H3
InChIKeySPROGTPHLOZFQO-UHFFFAOYSA-N
XLogP0.19
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(1,1-dioxothiolan-3-yl)-3-oxobutanoate
CID 3113638
[4-(1-Ethoxy-1,3-dioxobutan-2-yl)sulfonyl-3,4,4-trifluorobutyl] cyclohexanecarboxylate
CID 71249960
2-[2,5-Bis(propan-2-yloxycarbonyl)thiolan-3-yl]-1,1,2,2-tetrafluoroethanesulfonic acid
CID 89883834
Ethyl 5-methyl-3-oxo-5-(trifluoromethyl)thiolane-2-carboxylate
CID 176378339
Ethyl 4,5-dimethyl-3-oxo-5-(trifluoromethyl)thiolane-2-carboxylate
CID 177943149
Methyl 3-(1,1-dioxothiolan-3-yl)-2-fluoropropanoate
CID 105481724
Methyl 3-(1,1-dioxothiolan-3-yl)-2,2-difluoropropanoate
CID 105503597
Methyl 3-(1,1-dioxothian-4-yl)-2-fluoro-3-oxopropanoate
CID 105509633
Methyl 3-(4-fluoro-1,1-dioxothiolan-3-yl)propanoate
CID 105530030
Methyl 3-(4,4-difluoro-1,1-dioxothiolan-3-yl)propanoate
CID 105530031
methyl 3-[(3R,4S)-4-fluoro-1,1-dioxothiolan-3-yl]propanoate
CID 105531120
methyl 3-[(3S,4S)-4-fluoro-1,1-dioxothiolan-3-yl]propanoate
CID 105531350

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,1-dioxothiolan-3-yl)-2,2-difluoro-3-oxopropanoate?
The IUPAC name of ethyl 3-(1,1-dioxothiolan-3-yl)-2,2-difluoro-3-oxopropanoate (CID 115337137) is ethyl 3-(1,1-dioxothiolan-3-yl)-2,2-difluoro-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(1,1-dioxothiolan-3-yl)-2,2-difluoro-3-oxopropanoate?
The canonical SMILES for ethyl 3-(1,1-dioxothiolan-3-yl)-2,2-difluoro-3-oxopropanoate is CCOC(=O)C(F)(F)C(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of ethyl 3-(1,1-dioxothiolan-3-yl)-2,2-difluoro-3-oxopropanoate?
The InChIKey is SPROGTPHLOZFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O5S/c1-2-16-8(13)9(10,11)7(12)6-3-4-17(14,15)5-6/h6H,2-5H2,1H3.
What are the key properties of ethyl 3-(1,1-dioxothiolan-3-yl)-2,2-difluoro-3-oxopropanoate?
ethyl 3-(1,1-dioxothiolan-3-yl)-2,2-difluoro-3-oxopropanoate has a molecular weight of 270.25 g/mol, XLogP of 0.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,1-dioxothiolan-3-yl)-2,2-difluoro-3-oxopropanoate is sourced from PubChem (CID 115337137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).