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

C14H11F3N2O4S — CID 134201879

IUPACmethyl 3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(C(F)(F)F)nc(S(C)(=O)=O)n2)c1
InChIInChI=1S/C14H11F3N2O4S/c1-23-12(20)9-5-3-4-8(6-9)10-7-11(14(15,16)17)19-13(18-10)24(2,21)22/h3-7H,1-2H3
InChIKeyPNHDKSLFJHPTDN-UHFFFAOYSA-N
MW360.31 g/mol
LogP2.35
Rot. Bonds3

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

methyl 3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate (PubChem CID 134201879) has the molecular formula C14H11F3N2O4S and a molecular weight of 360.31 g/mol. Its IUPAC name is methyl 3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
PubChem CID134201879
Molecular FormulaC14H11F3N2O4S
Molecular Weight360.31 g/mol
Exact Mass360.04
IUPAC Namemethyl 3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(C(F)(F)F)nc(S(C)(=O)=O)n2)c1
InChIInChI=1S/C14H11F3N2O4S/c1-23-12(20)9-5-3-4-8(6-9)10-7-11(14(15,16)17)19-13(18-10)24(2,21)22/h3-7H,1-2H3
InChIKeyPNHDKSLFJHPTDN-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

2-methylsulfonyl-4-naphthalen-2-yl-6-(trifluoromethyl)pyrimidine
CID 16654692
2-methylsulfonyl-4-(3-prop-2-ynoxyphenyl)-6-(trifluoromethyl)pyrimidine
CID 134201816
2-methylsulfonyl-4-(1H-pyrrol-2-yl)-6-(trifluoromethyl)pyrimidine
CID 134201821
4-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzonitrile
CID 134201873
methyl 3-methylsulfonylbenzoate
CID 6432252
methyl 6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 151693176
methyl 3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate
CID 14572905
methyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-4-carboxylate
CID 11164163
CID 70265363
CID 70265363
methyl 4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
CID 156828614
methyl 3-pyrimidin-2-ylbenzoate
CID 69487031
methyl 3-methylsulfonyl-2-(trifluoromethyl)quinoxaline-6-carboxylate
CID 20821271

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate?
The IUPAC name of methyl 3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate (CID 134201879) is methyl 3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate.
What is the SMILES notation for methyl 3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate?
The canonical SMILES for methyl 3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate is COC(=O)c1cccc(-c2cc(C(F)(F)F)nc(S(C)(=O)=O)n2)c1.
What is the InChIKey of methyl 3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate?
The InChIKey is PNHDKSLFJHPTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O4S/c1-23-12(20)9-5-3-4-8(6-9)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 3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate?
methyl 3-[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 3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate is sourced from PubChem (CID 134201879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).