[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-fluorobenzoate

C13H8ClFO3S — CID 2424757

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-fluorobenzoate
SMILESO=C(COC(=O)c1ccccc1F)c1ccc(Cl)s1
InChIInChI=1S/C13H8ClFO3S/c14-12-6-5-11(19-12)10(16)7-18-13(17)8-3-1-2-4-9(8)15/h1-6H,7H2
InChIKeyKANOKFXZBHOKPY-UHFFFAOYSA-N
MW298.72 g/mol
LogP3.58
Rot. Bonds4

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-fluorobenzoate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-fluorobenzoate (PubChem CID 2424757) has the molecular formula C13H8ClFO3S and a molecular weight of 298.72 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-fluorobenzoate
PubChem CID2424757
Molecular FormulaC13H8ClFO3S
Molecular Weight298.72 g/mol
Exact Mass297.99
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-fluorobenzoate
SMILESO=C(COC(=O)c1ccccc1F)c1ccc(Cl)s1
InChIInChI=1S/C13H8ClFO3S/c14-12-6-5-11(19-12)10(16)7-18-13(17)8-3-1-2-4-9(8)15/h1-6H,7H2
InChIKeyKANOKFXZBHOKPY-UHFFFAOYSA-N
XLogP3.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.72
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-fluorobenzoate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-fluorobenzoate (CID 2424757) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-fluorobenzoate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-fluorobenzoate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-fluorobenzoate is O=C(COC(=O)c1ccccc1F)c1ccc(Cl)s1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-fluorobenzoate?
The InChIKey is KANOKFXZBHOKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFO3S/c14-12-6-5-11(19-12)10(16)7-18-13(17)8-3-1-2-4-9(8)15/h1-6H,7H2.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-fluorobenzoate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-fluorobenzoate has a molecular weight of 298.72 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-fluorobenzoate is sourced from PubChem (CID 2424757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).