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

C32H28F3O5PS — CID 138470138

IUPAC[(1S,1'S,3R)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate
SMILESCC[C@@H]1O[C@@]2(O[C@@H](CC)c3cccc(P(c4ccccc4)c4ccccc4)c32)c2c(OS(=O)(=O)C(F)(F)F)cccc21
InChIInChI=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
InChIKeyWLJXDTABNVHSSM-ZBKIVJSUSA-N
MW612.61 g/mol
LogP6.84
Rot. Bonds7

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

[(1S,1'S,3R)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate (PubChem CID 138470138) has the molecular formula C32H28F3O5PS and a molecular weight of 612.61 g/mol. Its IUPAC name is [(1S,1'S,3R)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1S,1'S,3R)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate
PubChem CID138470138
Molecular FormulaC32H28F3O5PS
Molecular Weight612.61 g/mol
Exact Mass612.13
IUPAC Name[(1S,1'S,3R)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate
SMILESCC[C@@H]1O[C@@]2(O[C@@H](CC)c3cccc(P(c4ccccc4)c4ccccc4)c32)c2c(OS(=O)(=O)C(F)(F)F)cccc21
InChIInChI=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
InChIKeyWLJXDTABNVHSSM-ZBKIVJSUSA-N
XLogP6.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.61
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,1'S,3R)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate?
The IUPAC name of [(1S,1'S,3R)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate (CID 138470138) is [(1S,1'S,3R)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(1S,1'S,3R)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [(1S,1'S,3R)-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,3R)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate?
The InChIKey is WLJXDTABNVHSSM-ZBKIVJSUSA-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,3R)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate?
[(1S,1'S,3R)-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,3R)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 138470138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).