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

C14H11F3N2O4S — CID 134201874

IUPACmethyl 2-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1cc(C(F)(F)F)nc(S(C)(=O)=O)n1
InChIInChI=1S/C14H11F3N2O4S/c1-23-12(20)9-6-4-3-5-8(9)10-7-11(14(15,16)17)19-13(18-10)24(2,21)22/h3-7H,1-2H3
InChIKeyIARSPZQLAVMSOT-UHFFFAOYSA-N
MW360.31 g/mol
LogP2.35
Rot. Bonds3

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

methyl 2-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate (PubChem CID 134201874) has the molecular formula C14H11F3N2O4S and a molecular weight of 360.31 g/mol. Its IUPAC name is methyl 2-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
PubChem CID134201874
Molecular FormulaC14H11F3N2O4S
Molecular Weight360.31 g/mol
Exact Mass360.04
IUPAC Namemethyl 2-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1cc(C(F)(F)F)nc(S(C)(=O)=O)n1
InChIInChI=1S/C14H11F3N2O4S/c1-23-12(20)9-6-4-3-5-8(9)10-7-11(14(15,16)17)19-13(18-10)24(2,21)22/h3-7H,1-2H3
InChIKeyIARSPZQLAVMSOT-UHFFFAOYSA-N
XLogP2.35
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.31
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
CID 134201879
Methyl 2-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 2809296
Methyl 4-(((4-methyl-6-(trifluoromethyl)pyrimidin-2-yl)thio)methyl)benzoate
CID 24320925
Methyl 4-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
CID 134201870
Methyl 4-(4-Fluorophenyl)-6-isopropyl-2-(methylthio)pyrimidine-5-carboxylate
CID 11652673
Methyl 2-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
CID 134201875
6-(((4,6-dimethylpyrimidin-2-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 2-(trifluoromethyl)benzoate
CID 18572340
Ethyl 4-(4-fluorophenyl)-6-isopropyl-2-(methylsulfonyl)pyrimidine-5-carboxylate
CID 21713220
Methyl 4-(4-fluorophenyl)-2-(methanesulfonyl)-6-(propan-2-yl)pyrimidine-5-carboxylate
CID 24865513
Methyl 4-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
CID 134201862
2-[2-Methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoic acid
CID 134201865
4-[2-Methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoic acid
CID 134201872

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate?
The IUPAC name of methyl 2-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate (CID 134201874) is methyl 2-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate.
What is the SMILES notation for methyl 2-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate?
The canonical SMILES for methyl 2-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate is COC(=O)c1ccccc1-c1cc(C(F)(F)F)nc(S(C)(=O)=O)n1.
What is the InChIKey of methyl 2-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate?
The InChIKey is IARSPZQLAVMSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O4S/c1-23-12(20)9-6-4-3-5-8(9)10-7-11(14(15,16)17)19-13(18-10)24(2,21)22/h3-7H,1-2H3.
What are the key properties of methyl 2-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate?
methyl 2-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate has a molecular weight of 360.31 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate is sourced from PubChem (CID 134201874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).