[(1R,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate

C42H36F12O16S4 — CID 159685503

About [(1R,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate

[(1R,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate (PubChem CID 159685503) has the molecular formula C42H36F12O16S4 and a molecular weight of 1152.98 g/mol. Its IUPAC name is [(1R,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [(1R,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate
• PubChem CID: 159685503
• Molecular Formula: C42H36F12O16S4
• Molecular Weight: 1152.98 g/mol
• Exact Mass: 1152.07
• IUPAC Name: [(1R,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate
• SMILES: CC[C@@H]1OC2(O[C@@H](CC)c3cccc(OS(=O)(=O)C(F)(F)F)c32)c2c(OS(=O)(=O)C(F)(F)F)cccc21.CC[C@@H]1OC2(O[C@H](CC)c3cccc(OS(=O)(=O)C(F)(F)F)c32)c2c(OS(=O)(=O)C(F)(F)F)cccc21
• InChI: InChI=1S/2C21H18F6O8S2/c2*1-3-13-11-7-5-9-15(34-36(28,29)20(22,23)24)17(11)19(32-13)18-12(14(4-2)33-19)8-6-10-16(18)35-37(30,31)21(25,26)27/h2*5-10,13-14H,3-4H2,1-2H3/t13-,14+,19?;13-,14-,19?/m.0/s1
• InChIKey: MVSYXISGKAZKQP-AHEBHTFVSA-N
• XLogP: 10.61
• TPSA: 210.40 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1152.98
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate?

The IUPAC name of [(1R,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate (CID 159685503) is [(1R,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate.

What is the SMILES notation for [(1R,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate?

The canonical SMILES for [(1R,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate is CC[C@@H]1OC2(O[C@@H](CC)c3cccc(OS(=O)(=O)C(F)(F)F)c32)c2c(OS(=O)(=O)C(F)(F)F)cccc21.CC[C@@H]1OC2(O[C@H](CC)c3cccc(OS(=O)(=O)C(F)(F)F)c32)c2c(OS(=O)(=O)C(F)(F)F)cccc21.

What is the InChIKey of [(1R,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate?

The InChIKey is MVSYXISGKAZKQP-AHEBHTFVSA-N. The full InChI is InChI=1S/2C21H18F6O8S2/c2*1-3-13-11-7-5-9-15(34-36(28,29)20(22,23)24)17(11)19(32-13)18-12(14(4-2)33-19)8-6-10-16(18)35-37(30,31)21(25,26)27/h2*5-10,13-14H,3-4H2,1-2H3/t13-,14+,19?;13-,14-,19?/m.0/s1.

What are the key properties of [(1R,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate?

[(1R,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate has a molecular weight of 1152.98 g/mol, XLogP of 10.61, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 159685503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).