2-methylsulfonyl-4,6-bis[3-(trifluoromethyl)phenoxy]pyrimidine

C19H12F6N2O4S — CID 3773302

IUPAC2-methylsulfonyl-4,6-bis[3-(trifluoromethyl)phenoxy]pyrimidine
SMILESCS(=O)(=O)c1nc(Oc2cccc(C(F)(F)F)c2)cc(Oc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C19H12F6N2O4S/c1-32(28,29)17-26-15(30-13-6-2-4-11(8-13)18(20,21)22)10-16(27-17)31-14-7-3-5-12(9-14)19(23,24)25/h2-10H,1H3
InChIKeyDWFGAWPVZKODGQ-UHFFFAOYSA-N
MW478.37 g/mol
LogP5.50
Rot. Bonds5

About 2-methylsulfonyl-4,6-bis[3-(trifluoromethyl)phenoxy]pyrimidine

2-methylsulfonyl-4,6-bis[3-(trifluoromethyl)phenoxy]pyrimidine (PubChem CID 3773302) has the molecular formula C19H12F6N2O4S and a molecular weight of 478.37 g/mol. Its IUPAC name is 2-methylsulfonyl-4,6-bis[3-(trifluoromethyl)phenoxy]pyrimidine.

Molecular Properties

Compound Name2-methylsulfonyl-4,6-bis[3-(trifluoromethyl)phenoxy]pyrimidine
PubChem CID3773302
Molecular FormulaC19H12F6N2O4S
Molecular Weight478.37 g/mol
Exact Mass478.04
IUPAC Name2-methylsulfonyl-4,6-bis[3-(trifluoromethyl)phenoxy]pyrimidine
SMILESCS(=O)(=O)c1nc(Oc2cccc(C(F)(F)F)c2)cc(Oc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C19H12F6N2O4S/c1-32(28,29)17-26-15(30-13-6-2-4-11(8-13)18(20,21)22)10-16(27-17)31-14-7-3-5-12(9-14)19(23,24)25/h2-10H,1H3
InChIKeyDWFGAWPVZKODGQ-UHFFFAOYSA-N
XLogP5.50
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.37
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-4,6-bis[3-(trifluoromethyl)phenoxy]pyrimidine?
The IUPAC name of 2-methylsulfonyl-4,6-bis[3-(trifluoromethyl)phenoxy]pyrimidine (CID 3773302) is 2-methylsulfonyl-4,6-bis[3-(trifluoromethyl)phenoxy]pyrimidine.
What is the SMILES notation for 2-methylsulfonyl-4,6-bis[3-(trifluoromethyl)phenoxy]pyrimidine?
The canonical SMILES for 2-methylsulfonyl-4,6-bis[3-(trifluoromethyl)phenoxy]pyrimidine is CS(=O)(=O)c1nc(Oc2cccc(C(F)(F)F)c2)cc(Oc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-methylsulfonyl-4,6-bis[3-(trifluoromethyl)phenoxy]pyrimidine?
The InChIKey is DWFGAWPVZKODGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F6N2O4S/c1-32(28,29)17-26-15(30-13-6-2-4-11(8-13)18(20,21)22)10-16(27-17)31-14-7-3-5-12(9-14)19(23,24)25/h2-10H,1H3.
What are the key properties of 2-methylsulfonyl-4,6-bis[3-(trifluoromethyl)phenoxy]pyrimidine?
2-methylsulfonyl-4,6-bis[3-(trifluoromethyl)phenoxy]pyrimidine has a molecular weight of 478.37 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-4,6-bis[3-(trifluoromethyl)phenoxy]pyrimidine is sourced from PubChem (CID 3773302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).