2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]ethyl methanesulfonate

C21H27F3N2O7S2 — CID 126744620

About 2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]ethyl methanesulfonate

2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]ethyl methanesulfonate (PubChem CID 126744620) has the molecular formula C21H27F3N2O7S2 and a molecular weight of 540.58 g/mol. Its IUPAC name is 2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]ethyl methanesulfonate
• PubChem CID: 126744620
• Molecular Formula: C21H27F3N2O7S2
• Molecular Weight: 540.58 g/mol
• Exact Mass: 540.12
• IUPAC Name: 2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]ethyl methanesulfonate
• SMILES: COCn1nc(CCOS(C)(=O)=O)cc1C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
• InChI: InChI=1S/C21H27F3N2O7S2/c1-20(35(29,30)17-6-4-5-15(11-17)21(22,23)24)8-10-32-19(13-20)18-12-16(25-26(18)14-31-2)7-9-33-34(3,27)28/h4-6,11-12,19H,7-10,13-14H2,1-3H3
• InChIKey: FKAUWFWDINNPEO-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 113.79 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.58
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]ethyl methanesulfonate?

The IUPAC name of 2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]ethyl methanesulfonate (CID 126744620) is 2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]ethyl methanesulfonate.

What is the SMILES notation for 2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]ethyl methanesulfonate?

The canonical SMILES for 2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]ethyl methanesulfonate is COCn1nc(CCOS(C)(=O)=O)cc1C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1.

What is the InChIKey of 2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]ethyl methanesulfonate?

The InChIKey is FKAUWFWDINNPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O7S2/c1-20(35(29,30)17-6-4-5-15(11-17)21(22,23)24)8-10-32-19(13-20)18-12-16(25-26(18)14-31-2)7-9-33-34(3,27)28/h4-6,11-12,19H,7-10,13-14H2,1-3H3.

What are the key properties of 2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]ethyl methanesulfonate?

2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]ethyl methanesulfonate has a molecular weight of 540.58 g/mol, XLogP of 3.11, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(methoxymethyl)-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazol-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 126744620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).