4-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoic acid

C13H9F3N2O3S — CID 134201872

IUPAC4-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoic acid
SMILESCS(=O)c1nc(-c2ccc(C(=O)O)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C13H9F3N2O3S/c1-22(21)12-17-9(6-10(18-12)13(14,15)16)7-2-4-8(5-3-7)11(19)20/h2-6H,1H3,(H,19,20)
InChIKeyDAOOSGQNEWEPAA-UHFFFAOYSA-N
MW330.29 g/mol
LogP2.60
Rot. Bonds3

About 4-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoic acid

4-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoic acid (PubChem CID 134201872) has the molecular formula C13H9F3N2O3S and a molecular weight of 330.29 g/mol. Its IUPAC name is 4-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoic acid
PubChem CID134201872
Molecular FormulaC13H9F3N2O3S
Molecular Weight330.29 g/mol
Exact Mass330.03
IUPAC Name4-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoic acid
SMILESCS(=O)c1nc(-c2ccc(C(=O)O)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C13H9F3N2O3S/c1-22(21)12-17-9(6-10(18-12)13(14,15)16)7-2-4-8(5-3-7)11(19)20/h2-6H,1H3,(H,19,20)
InChIKeyDAOOSGQNEWEPAA-UHFFFAOYSA-N
XLogP2.60
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3-Fluoro-4-methylphenyl)pyrimidine-4-carboxylic acid
CID 71282761
4-(4-Methyl-pyrimidin-2-ylsulfanylmethyl)-benzoic acid
CID 963556
3-({[4-Phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}methyl)benzoic acid
CID 2019604
3-{[(4,6-Dimethyl-2-pyrimidinyl)thio]methyl}benzoic acid
CID 893891
3-({[4-(4-Chlorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio}methyl)benzoic acid
CID 2222590
4-({[4-(4-Chlorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio}methyl)benzoic acid
CID 2229506
4-{[(4-Methyl-6-phenyl-2-pyrimidinyl)thio]methyl}benzoic acid
CID 935549
4-(4-Phenyl-6-trifluoromethyl-pyrimidin-2-ylsulfanylmethyl)-benzoic acid
CID 2008984
Methyl 2-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
CID 134201874
Methyl 3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
CID 134201879
US9969726, Example 92
CID 118586364
US9969726, Example 108
CID 118586371

Frequently Asked Questions

What is the IUPAC name of 4-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoic acid (CID 134201872) is 4-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoic acid is CS(=O)c1nc(-c2ccc(C(=O)O)cc2)cc(C(F)(F)F)n1.
What is the InChIKey of 4-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoic acid?
The InChIKey is DAOOSGQNEWEPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O3S/c1-22(21)12-17-9(6-10(18-12)13(14,15)16)7-2-4-8(5-3-7)11(19)20/h2-6H,1H3,(H,19,20).
What are the key properties of 4-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoic acid?
4-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoic acid has a molecular weight of 330.29 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 134201872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).