ethyl 2-(8-fluoro-10,10-dioxophenoxathiin-2-yl)propanoate

C17H15FO5S — CID 54505819

IUPACethyl 2-(8-fluoro-10,10-dioxophenoxathiin-2-yl)propanoate
SMILESCCOC(=O)C(C)c1ccc2c(c1)S(=O)(=O)c1cc(F)ccc1O2
InChIInChI=1S/C17H15FO5S/c1-3-22-17(19)10(2)11-4-6-13-15(8-11)24(20,21)16-9-12(18)5-7-14(16)23-13/h4-10H,3H2,1-2H3
InChIKeyYFPVFQMGKHNAHR-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.43
Rot. Bonds3

About ethyl 2-(8-fluoro-10,10-dioxophenoxathiin-2-yl)propanoate

ethyl 2-(8-fluoro-10,10-dioxophenoxathiin-2-yl)propanoate (PubChem CID 54505819) has the molecular formula C17H15FO5S and a molecular weight of 350.37 g/mol. Its IUPAC name is ethyl 2-(8-fluoro-10,10-dioxophenoxathiin-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(8-fluoro-10,10-dioxophenoxathiin-2-yl)propanoate
PubChem CID54505819
Molecular FormulaC17H15FO5S
Molecular Weight350.37 g/mol
Exact Mass350.06
IUPAC Nameethyl 2-(8-fluoro-10,10-dioxophenoxathiin-2-yl)propanoate
SMILESCCOC(=O)C(C)c1ccc2c(c1)S(=O)(=O)c1cc(F)ccc1O2
InChIInChI=1S/C17H15FO5S/c1-3-22-17(19)10(2)11-4-6-13-15(8-11)24(20,21)16-9-12(18)5-7-14(16)23-13/h4-10H,3H2,1-2H3
InChIKeyYFPVFQMGKHNAHR-UHFFFAOYSA-N
XLogP3.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(8-fluoro-10,10-dioxophenoxathiin-2-yl)propanoate?
The IUPAC name of ethyl 2-(8-fluoro-10,10-dioxophenoxathiin-2-yl)propanoate (CID 54505819) is ethyl 2-(8-fluoro-10,10-dioxophenoxathiin-2-yl)propanoate.
What is the SMILES notation for ethyl 2-(8-fluoro-10,10-dioxophenoxathiin-2-yl)propanoate?
The canonical SMILES for ethyl 2-(8-fluoro-10,10-dioxophenoxathiin-2-yl)propanoate is CCOC(=O)C(C)c1ccc2c(c1)S(=O)(=O)c1cc(F)ccc1O2.
What is the InChIKey of ethyl 2-(8-fluoro-10,10-dioxophenoxathiin-2-yl)propanoate?
The InChIKey is YFPVFQMGKHNAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FO5S/c1-3-22-17(19)10(2)11-4-6-13-15(8-11)24(20,21)16-9-12(18)5-7-14(16)23-13/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 2-(8-fluoro-10,10-dioxophenoxathiin-2-yl)propanoate?
ethyl 2-(8-fluoro-10,10-dioxophenoxathiin-2-yl)propanoate has a molecular weight of 350.37 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(8-fluoro-10,10-dioxophenoxathiin-2-yl)propanoate is sourced from PubChem (CID 54505819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).