3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol

C12H9F3N2O3S — CID 134201860

IUPAC3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol
SMILESCS(=O)(=O)c1nc(-c2cccc(O)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H9F3N2O3S/c1-21(19,20)11-16-9(6-10(17-11)12(13,14)15)7-3-2-4-8(18)5-7/h2-6,18H,1H3
InChIKeyKOMRMQGYKXYKIK-UHFFFAOYSA-N
MW318.28 g/mol
LogP2.27
Rot. Bonds2

About 3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol

3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol (PubChem CID 134201860) has the molecular formula C12H9F3N2O3S and a molecular weight of 318.28 g/mol. Its IUPAC name is 3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol.

Molecular Properties

Compound Name3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol
PubChem CID134201860
Molecular FormulaC12H9F3N2O3S
Molecular Weight318.28 g/mol
Exact Mass318.03
IUPAC Name3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol
SMILESCS(=O)(=O)c1nc(-c2cccc(O)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H9F3N2O3S/c1-21(19,20)11-16-9(6-10(17-11)12(13,14)15)7-3-2-4-8(18)5-7/h2-6,18H,1H3
InChIKeyKOMRMQGYKXYKIK-UHFFFAOYSA-N
XLogP2.27
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,4-Dimethoxyphenyl)-2-(methylsulfonyl)-6-(trifluoromethyl)pyrimidine
CID 3244140
4-(4-Methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
CID 4054690
4-(2-Methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
CID 4655086
3-[4-(3,6-dihydro-2H-pyran-4-yl)-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenol
CID 155568479
4-(3-Methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
CID 751044
2-Methylsulfonyl-4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidine
CID 134201839
1-[(3-Hydroxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 134201999
3-[(E)-2-[6-[(E)-2-(3-hydroxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol
CID 46849747
4-[(E)-2-[6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol
CID 135937130
2-Methylsulfinyl-4-(3-prop-2-ynoxyphenyl)-6-(trifluoromethyl)pyrimidine
CID 134201831
3-[[[4-Phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenol
CID 164620656
2-Methylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine
CID 134201805

Frequently Asked Questions

What is the IUPAC name of 3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol?
The IUPAC name of 3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol (CID 134201860) is 3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol.
What is the SMILES notation for 3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol?
The canonical SMILES for 3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol is CS(=O)(=O)c1nc(-c2cccc(O)c2)cc(C(F)(F)F)n1.
What is the InChIKey of 3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol?
The InChIKey is KOMRMQGYKXYKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3S/c1-21(19,20)11-16-9(6-10(17-11)12(13,14)15)7-3-2-4-8(18)5-7/h2-6,18H,1H3.
What are the key properties of 3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol?
3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol has a molecular weight of 318.28 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol is sourced from PubChem (CID 134201860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).