ethyl 2-fluoro-2-(3-hydroxy-1,1-dioxothiolan-3-yl)acetate

C8H13FO5S — CID 79367482

IUPACethyl 2-fluoro-2-(3-hydroxy-1,1-dioxothiolan-3-yl)acetate
SMILESCCOC(=O)C(F)C1(O)CCS(=O)(=O)C1
InChIInChI=1S/C8H13FO5S/c1-2-14-7(10)6(9)8(11)3-4-15(12,13)5-8/h6,11H,2-5H2,1H3
InChIKeyPIQBBFBCIBQBSK-UHFFFAOYSA-N
MW240.25 g/mol
LogP-0.56
Rot. Bonds3

About ethyl 2-fluoro-2-(3-hydroxy-1,1-dioxothiolan-3-yl)acetate

ethyl 2-fluoro-2-(3-hydroxy-1,1-dioxothiolan-3-yl)acetate (PubChem CID 79367482) has the molecular formula C8H13FO5S and a molecular weight of 240.25 g/mol. Its IUPAC name is ethyl 2-fluoro-2-(3-hydroxy-1,1-dioxothiolan-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-(3-hydroxy-1,1-dioxothiolan-3-yl)acetate
PubChem CID79367482
Molecular FormulaC8H13FO5S
Molecular Weight240.25 g/mol
Exact Mass240.05
IUPAC Nameethyl 2-fluoro-2-(3-hydroxy-1,1-dioxothiolan-3-yl)acetate
SMILESCCOC(=O)C(F)C1(O)CCS(=O)(=O)C1
InChIInChI=1S/C8H13FO5S/c1-2-14-7(10)6(9)8(11)3-4-15(12,13)5-8/h6,11H,2-5H2,1H3
InChIKeyPIQBBFBCIBQBSK-UHFFFAOYSA-N
XLogP-0.56
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-(3-hydroxy-1,1-dioxothiolan-3-yl)acetate?
The IUPAC name of ethyl 2-fluoro-2-(3-hydroxy-1,1-dioxothiolan-3-yl)acetate (CID 79367482) is ethyl 2-fluoro-2-(3-hydroxy-1,1-dioxothiolan-3-yl)acetate.
What is the SMILES notation for ethyl 2-fluoro-2-(3-hydroxy-1,1-dioxothiolan-3-yl)acetate?
The canonical SMILES for ethyl 2-fluoro-2-(3-hydroxy-1,1-dioxothiolan-3-yl)acetate is CCOC(=O)C(F)C1(O)CCS(=O)(=O)C1.
What is the InChIKey of ethyl 2-fluoro-2-(3-hydroxy-1,1-dioxothiolan-3-yl)acetate?
The InChIKey is PIQBBFBCIBQBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO5S/c1-2-14-7(10)6(9)8(11)3-4-15(12,13)5-8/h6,11H,2-5H2,1H3.
What are the key properties of ethyl 2-fluoro-2-(3-hydroxy-1,1-dioxothiolan-3-yl)acetate?
ethyl 2-fluoro-2-(3-hydroxy-1,1-dioxothiolan-3-yl)acetate has a molecular weight of 240.25 g/mol, XLogP of -0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-(3-hydroxy-1,1-dioxothiolan-3-yl)acetate is sourced from PubChem (CID 79367482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).