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

C32H28F3O6PS — CID 138470124

IUPAC[(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate
SMILESCC[C@@H]1O[C@]2(O[C@@H](CC)c3cccc(P(=O)(c4ccccc4)c4ccccc4)c32)c2c(OS(=O)(=O)C(F)(F)F)cccc21
InChIInChI=1S/C32H28F3O6PS/c1-3-25-23-17-11-19-27(41-43(37,38)32(33,34)35)29(23)31(39-25)30-24(26(4-2)40-31)18-12-20-28(30)42(36,21-13-7-5-8-14-21)22-15-9-6-10-16-22/h5-20,25-26H,3-4H2,1-2H3/t25-,26-,31-/m0/s1
InChIKeyBPHCMTDQBZPJOZ-LNFMTQTQSA-N
MW628.61 g/mol
LogP6.72
Rot. Bonds7

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

[(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate (PubChem CID 138470124) has the molecular formula C32H28F3O6PS and a molecular weight of 628.61 g/mol. Its IUPAC name is [(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate
PubChem CID138470124
Molecular FormulaC32H28F3O6PS
Molecular Weight628.61 g/mol
Exact Mass628.13
IUPAC Name[(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate
SMILESCC[C@@H]1O[C@]2(O[C@@H](CC)c3cccc(P(=O)(c4ccccc4)c4ccccc4)c32)c2c(OS(=O)(=O)C(F)(F)F)cccc21
InChIInChI=1S/C32H28F3O6PS/c1-3-25-23-17-11-19-27(41-43(37,38)32(33,34)35)29(23)31(39-25)30-24(26(4-2)40-31)18-12-20-28(30)42(36,21-13-7-5-8-14-21)22-15-9-6-10-16-22/h5-20,25-26H,3-4H2,1-2H3/t25-,26-,31-/m0/s1
InChIKeyBPHCMTDQBZPJOZ-LNFMTQTQSA-N
XLogP6.72
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.61
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

CID 138470123
CID 138470123
CID 138470127
CID 138470127
CID 138470138
CID 138470138
CID 141647375
CID 141647375
CID 141647381
CID 141647381
CID 141647385
CID 141647385
CID 158003123
CID 158003123
CID 158860319
CID 158860319
CID 159685503
CID 159685503
CID 160283563
CID 160283563
CID 160959380
CID 160959380
CID 161286089
CID 161286089

Frequently Asked Questions

What is the IUPAC name of [(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate?
The IUPAC name of [(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate (CID 138470124) is [(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [(1S,1'S,3S)-4'-diphenylphosphoryl-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(=O)(c4ccccc4)c4ccccc4)c32)c2c(OS(=O)(=O)C(F)(F)F)cccc21.
What is the InChIKey of [(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate?
The InChIKey is BPHCMTDQBZPJOZ-LNFMTQTQSA-N. The full InChI is InChI=1S/C32H28F3O6PS/c1-3-25-23-17-11-19-27(41-43(37,38)32(33,34)35)29(23)31(39-25)30-24(26(4-2)40-31)18-12-20-28(30)42(36,21-13-7-5-8-14-21)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'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate?
[(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate has a molecular weight of 628.61 g/mol, XLogP of 6.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 138470124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).