ethyl 2-fluoro-2-(4-hydroxy-1,1-dioxothian-4-yl)acetate

C9H15FO5S — CID 79367021

IUPACethyl 2-fluoro-2-(4-hydroxy-1,1-dioxothian-4-yl)acetate
SMILESCCOC(=O)C(F)C1(O)CCS(=O)(=O)CC1
InChIInChI=1S/C9H15FO5S/c1-2-15-8(11)7(10)9(12)3-5-16(13,14)6-4-9/h7,12H,2-6H2,1H3
InChIKeyQCNMODSZQCTVIM-UHFFFAOYSA-N
MW254.28 g/mol
LogP-0.17
Rot. Bonds3

About ethyl 2-fluoro-2-(4-hydroxy-1,1-dioxothian-4-yl)acetate

ethyl 2-fluoro-2-(4-hydroxy-1,1-dioxothian-4-yl)acetate (PubChem CID 79367021) has the molecular formula C9H15FO5S and a molecular weight of 254.28 g/mol. Its IUPAC name is ethyl 2-fluoro-2-(4-hydroxy-1,1-dioxothian-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-(4-hydroxy-1,1-dioxothian-4-yl)acetate
PubChem CID79367021
Molecular FormulaC9H15FO5S
Molecular Weight254.28 g/mol
Exact Mass254.06
IUPAC Nameethyl 2-fluoro-2-(4-hydroxy-1,1-dioxothian-4-yl)acetate
SMILESCCOC(=O)C(F)C1(O)CCS(=O)(=O)CC1
InChIInChI=1S/C9H15FO5S/c1-2-15-8(11)7(10)9(12)3-5-16(13,14)6-4-9/h7,12H,2-6H2,1H3
InChIKeyQCNMODSZQCTVIM-UHFFFAOYSA-N
XLogP-0.17
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 5-0.17
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-(4-hydroxy-1,1-dioxothian-4-yl)acetate?
The IUPAC name of ethyl 2-fluoro-2-(4-hydroxy-1,1-dioxothian-4-yl)acetate (CID 79367021) is ethyl 2-fluoro-2-(4-hydroxy-1,1-dioxothian-4-yl)acetate.
What is the SMILES notation for ethyl 2-fluoro-2-(4-hydroxy-1,1-dioxothian-4-yl)acetate?
The canonical SMILES for ethyl 2-fluoro-2-(4-hydroxy-1,1-dioxothian-4-yl)acetate is CCOC(=O)C(F)C1(O)CCS(=O)(=O)CC1.
What is the InChIKey of ethyl 2-fluoro-2-(4-hydroxy-1,1-dioxothian-4-yl)acetate?
The InChIKey is QCNMODSZQCTVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FO5S/c1-2-15-8(11)7(10)9(12)3-5-16(13,14)6-4-9/h7,12H,2-6H2,1H3.
What are the key properties of ethyl 2-fluoro-2-(4-hydroxy-1,1-dioxothian-4-yl)acetate?
ethyl 2-fluoro-2-(4-hydroxy-1,1-dioxothian-4-yl)acetate has a molecular weight of 254.28 g/mol, XLogP of -0.17, 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-(4-hydroxy-1,1-dioxothian-4-yl)acetate is sourced from PubChem (CID 79367021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).