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

C21H21F3O5S — CID 158860319

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

[(1S,1'S,3R)-1,1'-diethyl-4-methyl-3,3'-spirobi[1H-2-benzofuran]-4'-yl] trifluoromethanesulfonate (PubChem CID 158860319) has the molecular formula C21H21F3O5S and a molecular weight of 442.46 g/mol. Its IUPAC name is [(1S,1'S,3R)-1,1'-diethyl-4-methyl-3,3'-spirobi[1H-2-benzofuran]-4'-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [(1S,1'S,3R)-1,1'-diethyl-4-methyl-3,3'-spirobi[1H-2-benzofuran]-4'-yl] trifluoromethanesulfonate
• PubChem CID: 158860319
• Molecular Formula: C21H21F3O5S
• Molecular Weight: 442.46 g/mol
• Exact Mass: 442.11
• IUPAC Name: [(1S,1'S,3R)-1,1'-diethyl-4-methyl-3,3'-spirobi[1H-2-benzofuran]-4'-yl] trifluoromethanesulfonate
• SMILES: CC[C@@H]1O[C@@]2(O[C@@H](CC)c3cccc(OS(=O)(=O)C(F)(F)F)c32)c2c(C)cccc21
• InChI: InChI=1S/C21H21F3O5S/c1-4-15-13-9-6-8-12(3)18(13)20(27-15)19-14(16(5-2)28-20)10-7-11-17(19)29-30(25,26)21(22,23)24/h6-11,15-16H,4-5H2,1-3H3/t15-,16-,20+/m0/s1
• InChIKey: JAOMHTITCZEIAM-TWOQFEAHSA-N
• XLogP: 5.39
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.46
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of [(1S,1'S,3R)-1,1'-diethyl-4-methyl-3,3'-spirobi[1H-2-benzofuran]-4'-yl] trifluoromethanesulfonate (CID 158860319) is [(1S,1'S,3R)-1,1'-diethyl-4-methyl-3,3'-spirobi[1H-2-benzofuran]-4'-yl] trifluoromethanesulfonate.

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

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

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

The InChIKey is JAOMHTITCZEIAM-TWOQFEAHSA-N. The full InChI is InChI=1S/C21H21F3O5S/c1-4-15-13-9-6-8-12(3)18(13)20(27-15)19-14(16(5-2)28-20)10-7-11-17(19)29-30(25,26)21(22,23)24/h6-11,15-16H,4-5H2,1-3H3/t15-,16-,20+/m0/s1.

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

[(1S,1'S,3R)-1,1'-diethyl-4-methyl-3,3'-spirobi[1H-2-benzofuran]-4'-yl] trifluoromethanesulfonate has a molecular weight of 442.46 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,1'S,3R)-1,1'-diethyl-4-methyl-3,3'-spirobi[1H-2-benzofuran]-4'-yl] trifluoromethanesulfonate is sourced from PubChem (CID 158860319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).