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(C1(CCS(=O)(=O)CC1)O)(F)F
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
LogP0.80
Rot. Bonds4

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(C1(CCS(=O)(=O)CC1)O)(F)F
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
XLogP0.80
TPSA89.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity384

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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(C1(CCS(=O)(=O)CC1)O)(F)F.
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 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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).