(2-oxo-2-thiophen-2-ylethyl) 2,6-difluorobenzoate

C13H8F2O3S — CID 8934444

IUPAC(2-oxo-2-thiophen-2-ylethyl) 2,6-difluorobenzoate
SMILESO=C(COC(=O)c1c(F)cccc1F)c1cccs1
InChIInChI=1S/C13H8F2O3S/c14-8-3-1-4-9(15)12(8)13(17)18-7-10(16)11-5-2-6-19-11/h1-6H,7H2
InChIKeySPNZTHVHTKYDJL-UHFFFAOYSA-N
MW282.27 g/mol
LogP3.07
Rot. Bonds4

About (2-oxo-2-thiophen-2-ylethyl) 2,6-difluorobenzoate

(2-oxo-2-thiophen-2-ylethyl) 2,6-difluorobenzoate (PubChem CID 8934444) has the molecular formula C13H8F2O3S and a molecular weight of 282.27 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 2,6-difluorobenzoate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 2,6-difluorobenzoate
PubChem CID8934444
Molecular FormulaC13H8F2O3S
Molecular Weight282.27 g/mol
Exact Mass282.02
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 2,6-difluorobenzoate
SMILESO=C(COC(=O)c1c(F)cccc1F)c1cccs1
InChIInChI=1S/C13H8F2O3S/c14-8-3-1-4-9(15)12(8)13(17)18-7-10(16)11-5-2-6-19-11/h1-6H,7H2
InChIKeySPNZTHVHTKYDJL-UHFFFAOYSA-N
XLogP3.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Oxo-2-phenylethyl thiophene-2-carboxylate
CID 570654
Benzoic acid (2-oxo-2-thiophen-2-ylethyl) ester
CID 875199
2-(4-Ethylphenyl)-2-oxoethyl 2-thiophenecarboxylate
CID 902762
2-(4-Methylphenyl)-2-oxoethyl 2-thiophenecarboxylate
CID 1218091
Phenacyl 2-thiophen-3-ylacetate
CID 2357912
Phenacyl 4-oxo-4-thiophen-2-ylbutanoate
CID 2357917
[2-(2-Fluorophenyl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2367163
[2-[4-(Difluoromethoxy)phenyl]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 8146907
2-(2-Thienyl)-4H-3,1-benzoxathiin-4-one
CID 348051
Methyl 5-p-tolylthiophene-2-carboxylate
CID 2760113
Methyl 4-(3-thienyl)benzoate
CID 4130332
Methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)oxymethyl]benzoate
CID 2351242

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 2,6-difluorobenzoate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 2,6-difluorobenzoate (CID 8934444) is (2-oxo-2-thiophen-2-ylethyl) 2,6-difluorobenzoate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 2,6-difluorobenzoate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 2,6-difluorobenzoate is O=C(COC(=O)c1c(F)cccc1F)c1cccs1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 2,6-difluorobenzoate?
The InChIKey is SPNZTHVHTKYDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2O3S/c14-8-3-1-4-9(15)12(8)13(17)18-7-10(16)11-5-2-6-19-11/h1-6H,7H2.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 2,6-difluorobenzoate?
(2-oxo-2-thiophen-2-ylethyl) 2,6-difluorobenzoate has a molecular weight of 282.27 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) 2,6-difluorobenzoate is sourced from PubChem (CID 8934444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).