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

C32H28F3O5PS — CID 138470127

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

[(1S,1'S,3S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate (PubChem CID 138470127) has the molecular formula C32H28F3O5PS and a molecular weight of 612.61 g/mol. Its IUPAC name is [(1S,1'S,3S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [(1S,1'S,3S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate
• PubChem CID: 138470127
• Molecular Formula: C32H28F3O5PS
• Molecular Weight: 612.61 g/mol
• Exact Mass: 612.13
• IUPAC Name: [(1S,1'S,3S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate
• SMILES: CC[C@@H]1O[C@]2(O[C@@H](CC)c3cccc(P(c4ccccc4)c4ccccc4)c32)c2c(OS(=O)(=O)C(F)(F)F)cccc21
• InChI: InChI=1S/C32H28F3O5PS/c1-3-25-23-17-11-19-27(40-42(36,37)32(33,34)35)29(23)31(38-25)30-24(26(4-2)39-31)18-12-20-28(30)41(21-13-7-5-8-14-21)22-15-9-6-10-16-22/h5-20,25-26H,3-4H2,1-2H3/t25-,26-,31-/m0/s1
• InChIKey: WLJXDTABNVHSSM-LNFMTQTQSA-N
• XLogP: 6.84
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.61
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'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,3S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate?

The IUPAC name of [(1S,1'S,3S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate (CID 138470127) is [(1S,1'S,3S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate.

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

The canonical SMILES for [(1S,1'S,3S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate is CC[C@@H]1O[C@]2(O[C@@H](CC)c3cccc(P(c4ccccc4)c4ccccc4)c32)c2c(OS(=O)(=O)C(F)(F)F)cccc21.

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

The InChIKey is WLJXDTABNVHSSM-LNFMTQTQSA-N. The full InChI is InChI=1S/C32H28F3O5PS/c1-3-25-23-17-11-19-27(40-42(36,37)32(33,34)35)29(23)31(38-25)30-24(26(4-2)39-31)18-12-20-28(30)41(21-13-7-5-8-14-21)22-15-9-6-10-16-22/h5-20,25-26H,3-4H2,1-2H3/t25-,26-,31-/m0/s1.

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

[(1S,1'S,3S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate has a molecular weight of 612.61 g/mol, XLogP of 6.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,1'S,3S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 138470127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).