1-(methylsulfanylmethyl)-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyrazole

C19H20F6N2O3S2 — CID 126744295

About 1-(methylsulfanylmethyl)-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyrazole

1-(methylsulfanylmethyl)-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyrazole (PubChem CID 126744295) has the molecular formula C19H20F6N2O3S2 and a molecular weight of 502.50 g/mol. Its IUPAC name is 1-(methylsulfanylmethyl)-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyrazole.

Molecular Properties

• Compound Name: 1-(methylsulfanylmethyl)-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyrazole
• PubChem CID: 126744295
• Molecular Formula: C19H20F6N2O3S2
• Molecular Weight: 502.50 g/mol
• Exact Mass: 502.08
• IUPAC Name: 1-(methylsulfanylmethyl)-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyrazole
• SMILES: CSCn1nc(C2CC(C)(S(=O)(=O)c3cccc(C(F)(F)F)c3)CCO2)cc1C(F)(F)F
• InChI: InChI=1S/C19H20F6N2O3S2/c1-17(32(28,29)13-5-3-4-12(8-13)18(20,21)22)6-7-30-15(10-17)14-9-16(19(23,24)25)27(26-14)11-31-2/h3-5,8-9,15H,6-7,10-11H2,1-2H3
• InChIKey: DCYFRRXMWJFOQH-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 61.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.50
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(methylsulfanylmethyl)-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyrazole?

The IUPAC name of 1-(methylsulfanylmethyl)-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyrazole (CID 126744295) is 1-(methylsulfanylmethyl)-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyrazole.

What is the SMILES notation for 1-(methylsulfanylmethyl)-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyrazole?

The canonical SMILES for 1-(methylsulfanylmethyl)-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyrazole is CSCn1nc(C2CC(C)(S(=O)(=O)c3cccc(C(F)(F)F)c3)CCO2)cc1C(F)(F)F.

What is the InChIKey of 1-(methylsulfanylmethyl)-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyrazole?

The InChIKey is DCYFRRXMWJFOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F6N2O3S2/c1-17(32(28,29)13-5-3-4-12(8-13)18(20,21)22)6-7-30-15(10-17)14-9-16(19(23,24)25)27(26-14)11-31-2/h3-5,8-9,15H,6-7,10-11H2,1-2H3.

What are the key properties of 1-(methylsulfanylmethyl)-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyrazole?

1-(methylsulfanylmethyl)-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyrazole has a molecular weight of 502.50 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(methylsulfanylmethyl)-3-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 126744295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).