ethyl 2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfonylacetate

C14H13FN2O4S — CID 6424782

IUPACethyl 2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)c1nccc(-c2ccc(F)cc2)n1
InChIInChI=1S/C14H13FN2O4S/c1-2-21-13(18)9-22(19,20)14-16-8-7-12(17-14)10-3-5-11(15)6-4-10/h3-8H,2,9H2,1H3
InChIKeyHPRJEDOOOHRZOG-UHFFFAOYSA-N
MW324.33 g/mol
LogP1.62
Rot. Bonds5

About ethyl 2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfonylacetate

ethyl 2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfonylacetate (PubChem CID 6424782) has the molecular formula C14H13FN2O4S and a molecular weight of 324.33 g/mol. Its IUPAC name is ethyl 2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfonylacetate
PubChem CID6424782
Molecular FormulaC14H13FN2O4S
Molecular Weight324.33 g/mol
Exact Mass324.06
IUPAC Nameethyl 2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)c1nccc(-c2ccc(F)cc2)n1
InChIInChI=1S/C14H13FN2O4S/c1-2-21-13(18)9-22(19,20)14-16-8-7-12(17-14)10-3-5-11(15)6-4-10/h3-8H,2,9H2,1H3
InChIKeyHPRJEDOOOHRZOG-UHFFFAOYSA-N
XLogP1.62
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfonylacetate?
The IUPAC name of ethyl 2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfonylacetate (CID 6424782) is ethyl 2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfonylacetate.
What is the SMILES notation for ethyl 2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfonylacetate?
The canonical SMILES for ethyl 2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfonylacetate is CCOC(=O)CS(=O)(=O)c1nccc(-c2ccc(F)cc2)n1.
What is the InChIKey of ethyl 2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfonylacetate?
The InChIKey is HPRJEDOOOHRZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O4S/c1-2-21-13(18)9-22(19,20)14-16-8-7-12(17-14)10-3-5-11(15)6-4-10/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfonylacetate?
ethyl 2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfonylacetate has a molecular weight of 324.33 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-fluorophenyl)pyrimidin-2-yl]sulfonylacetate is sourced from PubChem (CID 6424782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).