[(3S)-7-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide

C85H90F12O22P4S2 — CID 159676315

About [(3S)-7-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide

[(3S)-7-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide (PubChem CID 159676315) has the molecular formula C85H90F12O22P4S2 and a molecular weight of 1879.64 g/mol. Its IUPAC name is [(3S)-7-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide.

Molecular Properties

• Compound Name: [(3S)-7-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide
• PubChem CID: 159676315
• Molecular Formula: C85H90F12O22P4S2
• Molecular Weight: 1879.64 g/mol
• Exact Mass: 1878.41
• IUPAC Name: [(3S)-7-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide
• SMILES: CC(C)(C)[P@@]1(=O)COc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc(OS(=O)(=O)C(F)(F)F)c21.COc1cccc(OC)c1-c1ccc(O)c2c1OC[P@]2(=O)C(C)(C)C.COc1cccc(OC)c1-c1ccc(OCc2ccccc2)c2c1OC[P@]2(=O)C(C)(C)C.COc1cccc(OC)c1-c1ccc(OS(=O)(=O)C(F)(F)F)c2c1OC[P@]2(=O)C(C)(C)C
• InChI: InChI=1S/C26H29O5P.C20H16F9O5PS.C20H22F3O7PS.C19H23O5P/c1-26(2,3)32(27)17-31-24-19(23-20(28-4)12-9-13-21(23)29-5)14-15-22(25(24)32)30-16-18-10-7-6-8-11-18;1-17(2,3)35(30)9-33-15-13(4-5-14(16(15)35)34-36(31,32)20(27,28)29)10-6-11(18(21,22)23)8-12(7-10)19(24,25)26;1-19(2,3)31(24)11-29-17-12(16-13(27-4)7-6-8-14(16)28-5)9-10-15(18(17)31)30-32(25,26)20(21,22)23;1-19(2,3)25(21)11-24-17-12(9-10-13(20)18(17)25)16-14(22-4)7-6-8-15(16)23-5/h6-15H,16-17H2,1-5H3;4-8H,9H2,1-3H3;6-10H,11H2,1-5H3;6-10,20H,11H2,1-5H3/t32-;35-;31-;25-/m1111/s1
• InChIKey: MUQGJDHPURXITI-PPTZWXTMSA-N
• XLogP: 21.79
• TPSA: 276.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1879.64
LogP ≤ 5	21.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

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 [(3S)-7-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide?

The IUPAC name of [(3S)-7-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide (CID 159676315) is [(3S)-7-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide.

What is the SMILES notation for [(3S)-7-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide?

The canonical SMILES for [(3S)-7-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide is CC(C)(C)[P@@]1(=O)COc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc(OS(=O)(=O)C(F)(F)F)c21.COc1cccc(OC)c1-c1ccc(O)c2c1OC[P@]2(=O)C(C)(C)C.COc1cccc(OC)c1-c1ccc(OCc2ccccc2)c2c1OC[P@]2(=O)C(C)(C)C.COc1cccc(OC)c1-c1ccc(OS(=O)(=O)C(F)(F)F)c2c1OC[P@]2(=O)C(C)(C)C.

What is the InChIKey of [(3S)-7-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide?

The InChIKey is MUQGJDHPURXITI-PPTZWXTMSA-N. The full InChI is InChI=1S/C26H29O5P.C20H16F9O5PS.C20H22F3O7PS.C19H23O5P/c1-26(2,3)32(27)17-31-24-19(23-20(28-4)12-9-13-21(23)29-5)14-15-22(25(24)32)30-16-18-10-7-6-8-11-18;1-17(2,3)35(30)9-33-15-13(4-5-14(16(15)35)34-36(31,32)20(27,28)29)10-6-11(18(21,22)23)8-12(7-10)19(24,25)26;1-19(2,3)31(24)11-29-17-12(16-13(27-4)7-6-8-14(16)28-5)9-10-15(18(17)31)30-32(25,26)20(21,22)23;1-19(2,3)25(21)11-24-17-12(9-10-13(20)18(17)25)16-14(22-4)7-6-8-15(16)23-5/h6-15H,16-17H2,1-5H3;4-8H,9H2,1-3H3;6-10H,11H2,1-5H3;6-10,20H,11H2,1-5H3/t32-;35-;31-;25-/m1111/s1.

What are the key properties of [(3S)-7-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide?

[(3S)-7-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide has a molecular weight of 1879.64 g/mol, XLogP of 21.79, 17 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-7-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-(2,6-dimethoxyphenyl)-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide is sourced from PubChem (CID 159676315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).