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

C13H9F3N2O4S — CID 134201865

IUPAC2-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoic acid
SMILESCS(=O)(=O)c1nc(-c2ccccc2C(=O)O)cc(C(F)(F)F)n1
InChIInChI=1S/C13H9F3N2O4S/c1-23(21,22)12-17-9(6-10(18-12)13(14,15)16)7-4-2-3-5-8(7)11(19)20/h2-6H,1H3,(H,19,20)
InChIKeyKSOIZANLCJBCSY-UHFFFAOYSA-N
MW346.29 g/mol
LogP2.26
Rot. Bonds3

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

2-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoic acid (PubChem CID 134201865) has the molecular formula C13H9F3N2O4S and a molecular weight of 346.29 g/mol. Its IUPAC name is 2-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoic acid
PubChem CID134201865
Molecular FormulaC13H9F3N2O4S
Molecular Weight346.29 g/mol
Exact Mass346.02
IUPAC Name2-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoic acid
SMILESCS(=O)(=O)c1nc(-c2ccccc2C(=O)O)cc(C(F)(F)F)n1
InChIInChI=1S/C13H9F3N2O4S/c1-23(21,22)12-17-9(6-10(18-12)13(14,15)16)7-4-2-3-5-8(7)11(19)20/h2-6H,1H3,(H,19,20)
InChIKeyKSOIZANLCJBCSY-UHFFFAOYSA-N
XLogP2.26
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
6-[2-(Trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid
CID 44632789
Methyl 2-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
CID 134201874
Methyl 3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
CID 134201879
Methyl 4-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
CID 134201870
Methyl 2-[2-methylsulfinyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
CID 134201875
3-{[6-Methyl-2-(methylthio)-4-pyrimidinyl]amino}benzoic acid hydrochloride
CID 16014846
2-[6-Methyl-2-(1-methylsulfonylpyrrolidin-2-yl)pyrimidin-4-yl]benzoic acid
CID 110112262
4-[2-(4-Methyl-6-phenylpyrimidin-2-yl)sulfanylethyl]benzoic acid
CID 118724370

Frequently Asked Questions

What is the IUPAC name of 2-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoic acid (CID 134201865) is 2-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoic acid is CS(=O)(=O)c1nc(-c2ccccc2C(=O)O)cc(C(F)(F)F)n1.
What is the InChIKey of 2-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoic acid?
The InChIKey is KSOIZANLCJBCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O4S/c1-23(21,22)12-17-9(6-10(18-12)13(14,15)16)7-4-2-3-5-8(7)11(19)20/h2-6H,1H3,(H,19,20).
What are the key properties of 2-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoic acid?
2-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoic acid has a molecular weight of 346.29 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 134201865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).