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

C9H14F2O5S — CID 55071415

IUPACethyl 2,2-difluoro-2-(4-hydroxy-1,1-dioxothian-4-yl)acetate
SMILESCCOC(=O)C(F)(F)C1(O)CCS(=O)(=O)CC1
InChIInChI=1S/C9H14F2O5S/c1-2-16-7(12)9(10,11)8(13)3-5-17(14,15)6-4-8/h13H,2-6H2,1H3
InChIKeyORYMWDDLMVASGW-UHFFFAOYSA-N
MW272.27 g/mol
LogP0.12
Rot. Bonds3

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

ethyl 2,2-difluoro-2-(4-hydroxy-1,1-dioxothian-4-yl)acetate (PubChem CID 55071415) has the molecular formula C9H14F2O5S and a molecular weight of 272.27 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-(4-hydroxy-1,1-dioxothian-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-(4-hydroxy-1,1-dioxothian-4-yl)acetate
PubChem CID55071415
Molecular FormulaC9H14F2O5S
Molecular Weight272.27 g/mol
Exact Mass272.05
IUPAC Nameethyl 2,2-difluoro-2-(4-hydroxy-1,1-dioxothian-4-yl)acetate
SMILESCCOC(=O)C(F)(F)C1(O)CCS(=O)(=O)CC1
InChIInChI=1S/C9H14F2O5S/c1-2-16-7(12)9(10,11)8(13)3-5-17(14,15)6-4-8/h13H,2-6H2,1H3
InChIKeyORYMWDDLMVASGW-UHFFFAOYSA-N
XLogP0.12
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-(4-hydroxy-1,1-dioxothian-4-yl)acetate?
The IUPAC name of ethyl 2,2-difluoro-2-(4-hydroxy-1,1-dioxothian-4-yl)acetate (CID 55071415) is ethyl 2,2-difluoro-2-(4-hydroxy-1,1-dioxothian-4-yl)acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-(4-hydroxy-1,1-dioxothian-4-yl)acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-(4-hydroxy-1,1-dioxothian-4-yl)acetate is CCOC(=O)C(F)(F)C1(O)CCS(=O)(=O)CC1.
What is the InChIKey of ethyl 2,2-difluoro-2-(4-hydroxy-1,1-dioxothian-4-yl)acetate?
The InChIKey is ORYMWDDLMVASGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O5S/c1-2-16-7(12)9(10,11)8(13)3-5-17(14,15)6-4-8/h13H,2-6H2,1H3.
What are the key properties of ethyl 2,2-difluoro-2-(4-hydroxy-1,1-dioxothian-4-yl)acetate?
ethyl 2,2-difluoro-2-(4-hydroxy-1,1-dioxothian-4-yl)acetate has a molecular weight of 272.27 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-(4-hydroxy-1,1-dioxothian-4-yl)acetate is sourced from PubChem (CID 55071415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).