ethyl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylacetate

C15H12F4N2O4S — CID 2980973

IUPACethyl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)c1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C15H12F4N2O4S/c1-2-25-13(22)8-26(23,24)14-20-11(7-12(21-14)15(17,18)19)9-3-5-10(16)6-4-9/h3-7H,2,8H2,1H3
InChIKeyYSZZSESTGDKXTF-UHFFFAOYSA-N
MW392.33 g/mol
LogP2.64
Rot. Bonds5

About ethyl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylacetate

ethyl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylacetate (PubChem CID 2980973) has the molecular formula C15H12F4N2O4S and a molecular weight of 392.33 g/mol. Its IUPAC name is ethyl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylacetate
PubChem CID2980973
Molecular FormulaC15H12F4N2O4S
Molecular Weight392.33 g/mol
Exact Mass392.05
IUPAC Nameethyl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)c1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C15H12F4N2O4S/c1-2-25-13(22)8-26(23,24)14-20-11(7-12(21-14)15(17,18)19)9-3-5-10(16)6-4-9/h3-7H,2,8H2,1H3
InChIKeyYSZZSESTGDKXTF-UHFFFAOYSA-N
XLogP2.64
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 713749
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CID 993296
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CID 2035866
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CID 2219262
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CID 2767412
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CID 3145614
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CID 4247905
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylacetate?
The IUPAC name of ethyl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylacetate (CID 2980973) is ethyl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylacetate.
What is the SMILES notation for ethyl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylacetate?
The canonical SMILES for ethyl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylacetate is CCOC(=O)CS(=O)(=O)c1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1.
What is the InChIKey of ethyl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylacetate?
The InChIKey is YSZZSESTGDKXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4N2O4S/c1-2-25-13(22)8-26(23,24)14-20-11(7-12(21-14)15(17,18)19)9-3-5-10(16)6-4-9/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylacetate?
ethyl 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylacetate has a molecular weight of 392.33 g/mol, XLogP of 2.64, 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)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylacetate is sourced from PubChem (CID 2980973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).