ethyl 6-fluoro-4-(trifluoromethylsulfonyloxy)-5-[2-tri(propan-2-yl)silylethynyl]naphthalene-2-carboxylate

C25H30F4O5SSi — CID 170902466

About ethyl 6-fluoro-4-(trifluoromethylsulfonyloxy)-5-[2-tri(propan-2-yl)silylethynyl]naphthalene-2-carboxylate

ethyl 6-fluoro-4-(trifluoromethylsulfonyloxy)-5-[2-tri(propan-2-yl)silylethynyl]naphthalene-2-carboxylate (PubChem CID 170902466) has the molecular formula C25H30F4O5SSi and a molecular weight of 546.66 g/mol. Its IUPAC name is ethyl 6-fluoro-4-(trifluoromethylsulfonyloxy)-5-[2-tri(propan-2-yl)silylethynyl]naphthalene-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-fluoro-4-(trifluoromethylsulfonyloxy)-5-[2-tri(propan-2-yl)silylethynyl]naphthalene-2-carboxylate
• PubChem CID: 170902466
• Molecular Formula: C25H30F4O5SSi
• Molecular Weight: 546.66 g/mol
• Exact Mass: 546.15
• IUPAC Name: ethyl 6-fluoro-4-(trifluoromethylsulfonyloxy)-5-[2-tri(propan-2-yl)silylethynyl]naphthalene-2-carboxylate
• SMILES: CCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1
• InChI: InChI=1S/C25H30F4O5SSi/c1-8-33-24(30)19-13-18-9-10-21(26)20(11-12-36(15(2)3,16(4)5)17(6)7)23(18)22(14-19)34-35(31,32)25(27,28)29/h9-10,13-17H,8H2,1-7H3
• InChIKey: BOXGCGFJVINCAY-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.66
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-4-(trifluoromethylsulfonyloxy)-5-[2-tri(propan-2-yl)silylethynyl]naphthalene-2-carboxylate?

The IUPAC name of ethyl 6-fluoro-4-(trifluoromethylsulfonyloxy)-5-[2-tri(propan-2-yl)silylethynyl]naphthalene-2-carboxylate (CID 170902466) is ethyl 6-fluoro-4-(trifluoromethylsulfonyloxy)-5-[2-tri(propan-2-yl)silylethynyl]naphthalene-2-carboxylate.

What is the SMILES notation for ethyl 6-fluoro-4-(trifluoromethylsulfonyloxy)-5-[2-tri(propan-2-yl)silylethynyl]naphthalene-2-carboxylate?

The canonical SMILES for ethyl 6-fluoro-4-(trifluoromethylsulfonyloxy)-5-[2-tri(propan-2-yl)silylethynyl]naphthalene-2-carboxylate is CCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1.

What is the InChIKey of ethyl 6-fluoro-4-(trifluoromethylsulfonyloxy)-5-[2-tri(propan-2-yl)silylethynyl]naphthalene-2-carboxylate?

The InChIKey is BOXGCGFJVINCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F4O5SSi/c1-8-33-24(30)19-13-18-9-10-21(26)20(11-12-36(15(2)3,16(4)5)17(6)7)23(18)22(14-19)34-35(31,32)25(27,28)29/h9-10,13-17H,8H2,1-7H3.

What are the key properties of ethyl 6-fluoro-4-(trifluoromethylsulfonyloxy)-5-[2-tri(propan-2-yl)silylethynyl]naphthalene-2-carboxylate?

ethyl 6-fluoro-4-(trifluoromethylsulfonyloxy)-5-[2-tri(propan-2-yl)silylethynyl]naphthalene-2-carboxylate has a molecular weight of 546.66 g/mol, XLogP of 6.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-fluoro-4-(trifluoromethylsulfonyloxy)-5-[2-tri(propan-2-yl)silylethynyl]naphthalene-2-carboxylate is sourced from PubChem (CID 170902466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).