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

C139H122F9O19P5S3 — CID 158003123

About [(1S,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-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;[(1S,1'S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate (PubChem CID 158003123) has the molecular formula C139H122F9O19P5S3 and a molecular weight of 2518.54 g/mol. Its IUPAC name is [(1S,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [(1S,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate
• PubChem CID: 158003123
• Molecular Formula: C139H122F9O19P5S3
• Molecular Weight: 2518.54 g/mol
• Exact Mass: 2516.63
• IUPAC Name: [(1S,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-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(P(c4ccccc4)c4ccccc4)c32)c2c1cccc2P(c1ccccc1)c1ccccc1.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.CC[C@@H]1O[C@@]2(O[C@@H](CC)c3cccc(P(=O)(c4ccccc4)c4ccccc4)c32)c2c1cccc2P(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C43H38O3P2.C43H38O2P2.C32H28F3O6PS.C21H18F6O8S2/c1-3-37-35-27-17-29-39(47(31-19-9-5-10-20-31)32-21-11-6-12-22-32)41(35)43(45-37)42-36(38(4-2)46-43)28-18-30-40(42)48(44,33-23-13-7-14-24-33)34-25-15-8-16-26-34;1-3-37-35-27-17-29-39(46(31-19-9-5-10-20-31)32-21-11-6-12-22-32)41(35)43(44-37)42-36(38(4-2)45-43)28-18-30-40(42)47(33-23-13-7-14-24-33)34-25-15-8-16-26-34;1-3-25-23-17-11-19-27(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;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/h5-30,37-38H,3-4H2,1-2H3;5-30,37-38H,3-4H2,1-2H3;5-20,25-26H,3-4H2,1-2H3;5-10,13-14H,3-4H2,1-2H3/t37-,38-,43+;37-,38-,43?;25-,26-,31+;13-,14-,19?/m0000/s1
• InChIKey: FDYVEYBGTSJTNB-PDULLTOSSA-N
• XLogP: 28.64
• TPSA: 238.09 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 29
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2518.54
LogP ≤ 5	28.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

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

The IUPAC name of [(1S,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate (CID 158003123) is [(1S,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate.

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

The canonical SMILES for [(1S,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-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(P(c4ccccc4)c4ccccc4)c32)c2c1cccc2P(c1ccccc1)c1ccccc1.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.CC[C@@H]1O[C@@]2(O[C@@H](CC)c3cccc(P(=O)(c4ccccc4)c4ccccc4)c32)c2c1cccc2P(c1ccccc1)c1ccccc1.

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

The InChIKey is FDYVEYBGTSJTNB-PDULLTOSSA-N. The full InChI is InChI=1S/C43H38O3P2.C43H38O2P2.C32H28F3O6PS.C21H18F6O8S2/c1-3-37-35-27-17-29-39(47(31-19-9-5-10-20-31)32-21-11-6-12-22-32)41(35)43(45-37)42-36(38(4-2)46-43)28-18-30-40(42)48(44,33-23-13-7-14-24-33)34-25-15-8-16-26-34;1-3-37-35-27-17-29-39(46(31-19-9-5-10-20-31)32-21-11-6-12-22-32)41(35)43(44-37)42-36(38(4-2)45-43)28-18-30-40(42)47(33-23-13-7-14-24-33)34-25-15-8-16-26-34;1-3-25-23-17-11-19-27(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;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/h5-30,37-38H,3-4H2,1-2H3;5-30,37-38H,3-4H2,1-2H3;5-20,25-26H,3-4H2,1-2H3;5-10,13-14H,3-4H2,1-2H3/t37-,38-,43+;37-,38-,43?;25-,26-,31+;13-,14-,19?/m0000/s1.

What are the key properties of [(1S,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-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;[(1S,1'S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate has a molecular weight of 2518.54 g/mol, XLogP of 28.64, 29 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 158003123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).