tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate

C48H49F3O11S2 — CID 139785782

About tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate

tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate (PubChem CID 139785782) has the molecular formula C48H49F3O11S2 and a molecular weight of 923.04 g/mol. Its IUPAC name is tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate
• PubChem CID: 139785782
• Molecular Formula: C48H49F3O11S2
• Molecular Weight: 923.04 g/mol
• Exact Mass: 922.27
• IUPAC Name: tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate
• SMILES: CC(C)(C)OC(=O)COc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(OCC(=O)OC(C)(C)C)cc2)c2ccccc2OCOCCc2cc3ccccc3c3ccccc23)cc1
• InChI: InChI=1S/C48H49F3O11S2/c1-46(2,3)60-44(52)30-57-35-19-23-37(24-20-35)63(62-64(54,55)48(49,50)51,38-25-21-36(22-26-38)58-31-45(53)61-47(4,5)6)43-18-12-11-17-42(43)59-32-56-28-27-34-29-33-13-7-8-14-39(33)41-16-10-9-15-40(34)41/h7-26,29H,27-28,30-32H2,1-6H3
• InChIKey: IXNGOGHBAXZQFQ-UHFFFAOYSA-N
• XLogP: 11.09
• TPSA: 132.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.04
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate?

The IUPAC name of tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate (CID 139785782) is tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate.

What is the SMILES notation for tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate?

The canonical SMILES for tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate is CC(C)(C)OC(=O)COc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(OCC(=O)OC(C)(C)C)cc2)c2ccccc2OCOCCc2cc3ccccc3c3ccccc23)cc1.

What is the InChIKey of tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate?

The InChIKey is IXNGOGHBAXZQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49F3O11S2/c1-46(2,3)60-44(52)30-57-35-19-23-37(24-20-35)63(62-64(54,55)48(49,50)51,38-25-21-36(22-26-38)58-31-45(53)61-47(4,5)6)43-18-12-11-17-42(43)59-32-56-28-27-34-29-33-13-7-8-14-39(33)41-16-10-9-15-40(34)41/h7-26,29H,27-28,30-32H2,1-6H3.

What are the key properties of tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate?

tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate has a molecular weight of 923.04 g/mol, XLogP of 11.09, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenoxy]acetate is sourced from PubChem (CID 139785782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).