trimethyl-[2-[[5-[4-(3-methylphenyl)sulfonyloxan-2-yl]-3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methoxy]ethyl]silane

C23H33F3N2O4SSi — CID 157200443

About trimethyl-[2-[[5-[4-(3-methylphenyl)sulfonyloxan-2-yl]-3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methoxy]ethyl]silane

trimethyl-[2-[[5-[4-(3-methylphenyl)sulfonyloxan-2-yl]-3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methoxy]ethyl]silane (PubChem CID 157200443) has the molecular formula C23H33F3N2O4SSi and a molecular weight of 518.67 g/mol. Its IUPAC name is trimethyl-[2-[[5-[4-(3-methylphenyl)sulfonyloxan-2-yl]-3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methoxy]ethyl]silane.

Molecular Properties

• Compound Name: trimethyl-[2-[[5-[4-(3-methylphenyl)sulfonyloxan-2-yl]-3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methoxy]ethyl]silane
• PubChem CID: 157200443
• Molecular Formula: C23H33F3N2O4SSi
• Molecular Weight: 518.67 g/mol
• Exact Mass: 518.19
• IUPAC Name: trimethyl-[2-[[5-[4-(3-methylphenyl)sulfonyloxan-2-yl]-3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methoxy]ethyl]silane
• SMILES: Cc1cccc(S(=O)(=O)C2CCOC(c3cc(CC(F)(F)F)nn3COCC[Si](C)(C)C)C2)c1
• InChI: InChI=1S/C23H33F3N2O4SSi/c1-17-6-5-7-19(12-17)33(29,30)20-8-9-32-22(14-20)21-13-18(15-23(24,25)26)27-28(21)16-31-10-11-34(2,3)4/h5-7,12-13,20,22H,8-11,14-16H2,1-4H3
• InChIKey: WMDBKSKVRDOYDR-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 70.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.67
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[[5-[4-(3-methylphenyl)sulfonyloxan-2-yl]-3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methoxy]ethyl]silane?

The IUPAC name of trimethyl-[2-[[5-[4-(3-methylphenyl)sulfonyloxan-2-yl]-3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methoxy]ethyl]silane (CID 157200443) is trimethyl-[2-[[5-[4-(3-methylphenyl)sulfonyloxan-2-yl]-3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methoxy]ethyl]silane.

What is the SMILES notation for trimethyl-[2-[[5-[4-(3-methylphenyl)sulfonyloxan-2-yl]-3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methoxy]ethyl]silane?

The canonical SMILES for trimethyl-[2-[[5-[4-(3-methylphenyl)sulfonyloxan-2-yl]-3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methoxy]ethyl]silane is Cc1cccc(S(=O)(=O)C2CCOC(c3cc(CC(F)(F)F)nn3COCC[Si](C)(C)C)C2)c1.

What is the InChIKey of trimethyl-[2-[[5-[4-(3-methylphenyl)sulfonyloxan-2-yl]-3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methoxy]ethyl]silane?

The InChIKey is WMDBKSKVRDOYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3N2O4SSi/c1-17-6-5-7-19(12-17)33(29,30)20-8-9-32-22(14-20)21-13-18(15-23(24,25)26)27-28(21)16-31-10-11-34(2,3)4/h5-7,12-13,20,22H,8-11,14-16H2,1-4H3.

What are the key properties of trimethyl-[2-[[5-[4-(3-methylphenyl)sulfonyloxan-2-yl]-3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methoxy]ethyl]silane?

trimethyl-[2-[[5-[4-(3-methylphenyl)sulfonyloxan-2-yl]-3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methoxy]ethyl]silane has a molecular weight of 518.67 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[2-[[5-[4-(3-methylphenyl)sulfonyloxan-2-yl]-3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methoxy]ethyl]silane is sourced from PubChem (CID 157200443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).