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

C109H116F3O19P5S — CID 158540379

IUPACbis((3S)-3-tert-butyl-7-(4-methoxyphenyl)-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide);(3S)-3-tert-butyl-3-oxo-7-phenyl-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-3-oxo-7-phenyl-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-phenyl-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide
SMILESCC(C)(C)[P@@]1(=O)COc2c(-c3ccccc3)ccc(O)c21.CC(C)(C)[P@@]1(=O)COc2c(-c3ccccc3)ccc(OCc3ccccc3)c21.CC(C)(C)[P@@]1(=O)COc2c(-c3ccccc3)ccc(OS(=O)(=O)C(F)(F)F)c21.COc1ccc(-c2ccc(OCc3ccccc3)c3c2OC[P@]3(=O)C(C)(C)C)cc1.COc1ccc(-c2ccc(OCc3ccccc3)c3c2OC[P@]3(=O)C(C)(C)C)cc1
InChIInChI=1S/2C25H27O4P.C24H25O3P.C18H18F3O5PS.C17H19O3P/c2*1-25(2,3)30(26)17-29-23-21(19-10-12-20(27-4)13-11-19)14-15-22(24(23)30)28-16-18-8-6-5-7-9-18;1-24(2,3)28(25)17-27-22-20(19-12-8-5-9-13-19)14-15-21(23(22)28)26-16-18-10-6-4-7-11-18;1-17(2,3)27(22)11-25-15-13(12-7-5-4-6-8-12)9-10-14(16(15)27)26-28(23,24)18(19,20)21;1-17(2,3)21(19)11-20-15-13(9-10-14(18)16(15)21)12-7-5-4-6-8-12/h2*5-15H,16-17H2,1-4H3;4-15H,16-17H2,1-3H3;4-10H,11H2,1-3H3;4-10,18H,11H2,1-3H3/t2*30-;28-;27-;21-/m11111/s1
InChIKeyHOLFDLQNHKTVKP-VSEUJKOTSA-N
MW1974.04 g/mol
LogP27.14
Rot. Bonds18

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

bis((3S)-3-tert-butyl-7-(4-methoxyphenyl)-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide);(3S)-3-tert-butyl-3-oxo-7-phenyl-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-3-oxo-7-phenyl-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-phenyl-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide (PubChem CID 158540379) has the molecular formula C109H116F3O19P5S and a molecular weight of 1974.04 g/mol. Its IUPAC name is bis((3S)-3-tert-butyl-7-(4-methoxyphenyl)-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide);(3S)-3-tert-butyl-3-oxo-7-phenyl-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-3-oxo-7-phenyl-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-phenyl-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide.

Molecular Properties

Compound Namebis((3S)-3-tert-butyl-7-(4-methoxyphenyl)-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide);(3S)-3-tert-butyl-3-oxo-7-phenyl-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-3-oxo-7-phenyl-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-phenyl-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide
PubChem CID158540379
Molecular FormulaC109H116F3O19P5S
Molecular Weight1974.04 g/mol
Exact Mass1972.65
IUPAC Namebis((3S)-3-tert-butyl-7-(4-methoxyphenyl)-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide);(3S)-3-tert-butyl-3-oxo-7-phenyl-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-3-oxo-7-phenyl-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-phenyl-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide
SMILESCC(C)(C)[P@@]1(=O)COc2c(-c3ccccc3)ccc(O)c21.CC(C)(C)[P@@]1(=O)COc2c(-c3ccccc3)ccc(OCc3ccccc3)c21.CC(C)(C)[P@@]1(=O)COc2c(-c3ccccc3)ccc(OS(=O)(=O)C(F)(F)F)c21.COc1ccc(-c2ccc(OCc3ccccc3)c3c2OC[P@]3(=O)C(C)(C)C)cc1.COc1ccc(-c2ccc(OCc3ccccc3)c3c2OC[P@]3(=O)C(C)(C)C)cc1
InChIInChI=1S/2C25H27O4P.C24H25O3P.C18H18F3O5PS.C17H19O3P/c2*1-25(2,3)30(26)17-29-23-21(19-10-12-20(27-4)13-11-19)14-15-22(24(23)30)28-16-18-8-6-5-7-9-18;1-24(2,3)28(25)17-27-22-20(19-12-8-5-9-13-19)14-15-21(23(22)28)26-16-18-10-6-4-7-11-18;1-17(2,3)27(22)11-25-15-13(12-7-5-4-6-8-12)9-10-14(16(15)27)26-28(23,24)18(19,20)21;1-17(2,3)21(19)11-20-15-13(9-10-14(18)16(15)21)12-7-5-4-6-8-12/h2*5-15H,16-17H2,1-4H3;4-15H,16-17H2,1-3H3;4-10H,11H2,1-3H3;4-10,18H,11H2,1-3H3/t2*30-;28-;27-;21-/m11111/s1
InChIKeyHOLFDLQNHKTVKP-VSEUJKOTSA-N
XLogP27.14
TPSA241.25 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001974.04
LogP ≤ 527.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

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'}

Analyze bis((3S)-3-tert-butyl-7-(4-methoxyphenyl)-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide);(3S)-3-tert-butyl-3-oxo-7-phenyl-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-3-oxo-7-phenyl-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-phenyl-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis((3S)-3-tert-butyl-7-(4-methoxyphenyl)-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide);(3S)-3-tert-butyl-3-oxo-7-phenyl-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-3-oxo-7-phenyl-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-phenyl-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide?
The IUPAC name of bis((3S)-3-tert-butyl-7-(4-methoxyphenyl)-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide);(3S)-3-tert-butyl-3-oxo-7-phenyl-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-3-oxo-7-phenyl-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-phenyl-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide (CID 158540379) is bis((3S)-3-tert-butyl-7-(4-methoxyphenyl)-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide);(3S)-3-tert-butyl-3-oxo-7-phenyl-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-3-oxo-7-phenyl-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-phenyl-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide.
What is the SMILES notation for bis((3S)-3-tert-butyl-7-(4-methoxyphenyl)-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide);(3S)-3-tert-butyl-3-oxo-7-phenyl-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-3-oxo-7-phenyl-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-phenyl-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide?
The canonical SMILES for bis((3S)-3-tert-butyl-7-(4-methoxyphenyl)-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide);(3S)-3-tert-butyl-3-oxo-7-phenyl-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-3-oxo-7-phenyl-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-phenyl-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide is CC(C)(C)[P@@]1(=O)COc2c(-c3ccccc3)ccc(O)c21.CC(C)(C)[P@@]1(=O)COc2c(-c3ccccc3)ccc(OCc3ccccc3)c21.CC(C)(C)[P@@]1(=O)COc2c(-c3ccccc3)ccc(OS(=O)(=O)C(F)(F)F)c21.COc1ccc(-c2ccc(OCc3ccccc3)c3c2OC[P@]3(=O)C(C)(C)C)cc1.COc1ccc(-c2ccc(OCc3ccccc3)c3c2OC[P@]3(=O)C(C)(C)C)cc1.
What is the InChIKey of bis((3S)-3-tert-butyl-7-(4-methoxyphenyl)-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide);(3S)-3-tert-butyl-3-oxo-7-phenyl-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-3-oxo-7-phenyl-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-phenyl-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide?
The InChIKey is HOLFDLQNHKTVKP-VSEUJKOTSA-N. The full InChI is InChI=1S/2C25H27O4P.C24H25O3P.C18H18F3O5PS.C17H19O3P/c2*1-25(2,3)30(26)17-29-23-21(19-10-12-20(27-4)13-11-19)14-15-22(24(23)30)28-16-18-8-6-5-7-9-18;1-24(2,3)28(25)17-27-22-20(19-12-8-5-9-13-19)14-15-21(23(22)28)26-16-18-10-6-4-7-11-18;1-17(2,3)27(22)11-25-15-13(12-7-5-4-6-8-12)9-10-14(16(15)27)26-28(23,24)18(19,20)21;1-17(2,3)21(19)11-20-15-13(9-10-14(18)16(15)21)12-7-5-4-6-8-12/h2*5-15H,16-17H2,1-4H3;4-15H,16-17H2,1-3H3;4-10H,11H2,1-3H3;4-10,18H,11H2,1-3H3/t2*30-;28-;27-;21-/m11111/s1.
What are the key properties of bis((3S)-3-tert-butyl-7-(4-methoxyphenyl)-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide);(3S)-3-tert-butyl-3-oxo-7-phenyl-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-3-oxo-7-phenyl-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-phenyl-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide?
bis((3S)-3-tert-butyl-7-(4-methoxyphenyl)-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide);(3S)-3-tert-butyl-3-oxo-7-phenyl-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-3-oxo-7-phenyl-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-phenyl-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide has a molecular weight of 1974.04 g/mol, XLogP of 27.14, 18 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3S)-3-tert-butyl-7-(4-methoxyphenyl)-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide);(3S)-3-tert-butyl-3-oxo-7-phenyl-2H-1,3λ5-benzoxaphosphol-4-ol;[(3S)-3-tert-butyl-3-oxo-7-phenyl-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-7-phenyl-4-phenylmethoxy-2H-1,3λ5-benzoxaphosphole 3-oxide is sourced from PubChem (CID 158540379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).