methyl 4-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate

C14H11F3N2O3S — CID 134201862

IUPACmethyl 4-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(C(F)(F)F)nc(S(C)=O)n2)cc1
InChIInChI=1S/C14H11F3N2O3S/c1-22-12(20)9-5-3-8(4-6-9)10-7-11(14(15,16)17)19-13(18-10)23(2)21/h3-7H,1-2H3
InChIKeyAXIYGEOWFJSLLA-UHFFFAOYSA-N
MW344.31 g/mol
LogP2.69
Rot. Bonds3

About methyl 4-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate

methyl 4-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate (PubChem CID 134201862) has the molecular formula C14H11F3N2O3S and a molecular weight of 344.31 g/mol. Its IUPAC name is methyl 4-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
PubChem CID134201862
Molecular FormulaC14H11F3N2O3S
Molecular Weight344.31 g/mol
Exact Mass344.04
IUPAC Namemethyl 4-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(C(F)(F)F)nc(S(C)=O)n2)cc1
InChIInChI=1S/C14H11F3N2O3S/c1-22-12(20)9-5-3-8(4-6-9)10-7-11(14(15,16)17)19-13(18-10)23(2)21/h3-7H,1-2H3
InChIKeyAXIYGEOWFJSLLA-UHFFFAOYSA-N
XLogP2.69
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate?
The IUPAC name of methyl 4-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate (CID 134201862) is methyl 4-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate?
The canonical SMILES for methyl 4-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate is COC(=O)c1ccc(-c2cc(C(F)(F)F)nc(S(C)=O)n2)cc1.
What is the InChIKey of methyl 4-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate?
The InChIKey is AXIYGEOWFJSLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O3S/c1-22-12(20)9-5-3-8(4-6-9)10-7-11(14(15,16)17)19-13(18-10)23(2)21/h3-7H,1-2H3.
What are the key properties of methyl 4-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate?
methyl 4-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate has a molecular weight of 344.31 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate is sourced from PubChem (CID 134201862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).