(3S)-3-tert-butyl-4-(2-methoxy-6-methylphenyl)-2H-1,3-benzoxaphosphole;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-4-phenyl-2H-1,3-benzoxaphosphole;(3S)-3-tert-butyl-4-phenyl-2H-1,3λ5-benzoxaphosphole 3-oxide;oxolane;phenylboronic acid

C75H90BF3O13P4S — CID 157383746

IUPAC(3S)-3-tert-butyl-4-(2-methoxy-6-methylphenyl)-2H-1,3-benzoxaphosphole;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-4-phenyl-2H-1,3-benzoxaphosphole;(3S)-3-tert-butyl-4-phenyl-2H-1,3λ5-benzoxaphosphole 3-oxide;oxolane;phenylboronic acid
SMILESC1CCOC1.CC(C)(C)[P@@]1(=O)COc2cccc(-c3ccccc3)c21.CC(C)(C)[P@@]1(=O)COc2cccc(OS(=O)(=O)C(F)(F)F)c21.CC(C)(C)[P@]1COc2cccc(-c3ccccc3)c21.COc1cccc(C)c1-c1cccc2c1[P@](C(C)(C)C)CO2.OB(O)c1ccccc1
InChIInChI=1S/C19H23O2P.C17H19O2P.C17H19OP.C12H14F3O5PS.C6H7BO2.C4H8O/c1-13-8-6-10-15(20-5)17(13)14-9-7-11-16-18(14)22(12-21-16)19(2,3)4;1-17(2,3)20(18)12-19-15-11-7-10-14(16(15)20)13-8-5-4-6-9-13;1-17(2,3)19-12-18-15-11-7-10-14(16(15)19)13-8-5-4-6-9-13;1-11(2,3)21(16)7-19-8-5-4-6-9(10(8)21)20-22(17,18)12(13,14)15;8-7(9)6-4-2-1-3-5-6;1-2-4-5-3-1/h6-11H,12H2,1-5H3;4-11H,12H2,1-3H3;4-11H,12H2,1-3H3;4-6H,7H2,1-3H3;1-5,8-9H;1-4H2/t22-;20-;19-;21-;;/m1111../s1
InChIKeyBLEMDAQYZOUOTH-GEDGYLRPSA-N
MW1423.30 g/mol
LogP17.24
Rot. Bonds7

About (3S)-3-tert-butyl-4-(2-methoxy-6-methylphenyl)-2H-1,3-benzoxaphosphole;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-4-phenyl-2H-1,3-benzoxaphosphole;(3S)-3-tert-butyl-4-phenyl-2H-1,3λ5-benzoxaphosphole 3-oxide;oxolane;phenylboronic acid

(3S)-3-tert-butyl-4-(2-methoxy-6-methylphenyl)-2H-1,3-benzoxaphosphole;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-4-phenyl-2H-1,3-benzoxaphosphole;(3S)-3-tert-butyl-4-phenyl-2H-1,3λ5-benzoxaphosphole 3-oxide;oxolane;phenylboronic acid (PubChem CID 157383746) has the molecular formula C75H90BF3O13P4S and a molecular weight of 1423.30 g/mol. Its IUPAC name is (3S)-3-tert-butyl-4-(2-methoxy-6-methylphenyl)-2H-1,3-benzoxaphosphole;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-4-phenyl-2H-1,3-benzoxaphosphole;(3S)-3-tert-butyl-4-phenyl-2H-1,3λ5-benzoxaphosphole 3-oxide;oxolane;phenylboronic acid.

Molecular Properties

Compound Name(3S)-3-tert-butyl-4-(2-methoxy-6-methylphenyl)-2H-1,3-benzoxaphosphole;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-4-phenyl-2H-1,3-benzoxaphosphole;(3S)-3-tert-butyl-4-phenyl-2H-1,3λ5-benzoxaphosphole 3-oxide;oxolane;phenylboronic acid
PubChem CID157383746
Molecular FormulaC75H90BF3O13P4S
Molecular Weight1423.30 g/mol
Exact Mass1422.51
IUPAC Name(3S)-3-tert-butyl-4-(2-methoxy-6-methylphenyl)-2H-1,3-benzoxaphosphole;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-4-phenyl-2H-1,3-benzoxaphosphole;(3S)-3-tert-butyl-4-phenyl-2H-1,3λ5-benzoxaphosphole 3-oxide;oxolane;phenylboronic acid
SMILESC1CCOC1.CC(C)(C)[P@@]1(=O)COc2cccc(-c3ccccc3)c21.CC(C)(C)[P@@]1(=O)COc2cccc(OS(=O)(=O)C(F)(F)F)c21.CC(C)(C)[P@]1COc2cccc(-c3ccccc3)c21.COc1cccc(C)c1-c1cccc2c1[P@](C(C)(C)C)CO2.OB(O)c1ccccc1
InChIInChI=1S/C19H23O2P.C17H19O2P.C17H19OP.C12H14F3O5PS.C6H7BO2.C4H8O/c1-13-8-6-10-15(20-5)17(13)14-9-7-11-16-18(14)22(12-21-16)19(2,3)4;1-17(2,3)20(18)12-19-15-11-7-10-14(16(15)20)13-8-5-4-6-9-13;1-17(2,3)19-12-18-15-11-7-10-14(16(15)19)13-8-5-4-6-9-13;1-11(2,3)21(16)7-19-8-5-4-6-9(10(8)21)20-22(17,18)12(13,14)15;8-7(9)6-4-2-1-3-5-6;1-2-4-5-3-1/h6-11H,12H2,1-5H3;4-11H,12H2,1-3H3;4-11H,12H2,1-3H3;4-6H,7H2,1-3H3;1-5,8-9H;1-4H2/t22-;20-;19-;21-;;/m1111../s1
InChIKeyBLEMDAQYZOUOTH-GEDGYLRPSA-N
XLogP17.24
TPSA173.35 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001423.30
LogP ≤ 517.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (3S)-3-tert-butyl-4-(2-methoxy-6-methylphenyl)-2H-1,3-benzoxaphosphole;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-4-phenyl-2H-1,3-benzoxaphosphole;(3S)-3-tert-butyl-4-phenyl-2H-1,3λ5-benzoxaphosphole 3-oxide;oxolane;phenylboronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-tert-butyl-4-(2-methoxy-6-methylphenyl)-2H-1,3-benzoxaphosphole;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-4-phenyl-2H-1,3-benzoxaphosphole;(3S)-3-tert-butyl-4-phenyl-2H-1,3λ5-benzoxaphosphole 3-oxide;oxolane;phenylboronic acid?
The IUPAC name of (3S)-3-tert-butyl-4-(2-methoxy-6-methylphenyl)-2H-1,3-benzoxaphosphole;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-4-phenyl-2H-1,3-benzoxaphosphole;(3S)-3-tert-butyl-4-phenyl-2H-1,3λ5-benzoxaphosphole 3-oxide;oxolane;phenylboronic acid (CID 157383746) is (3S)-3-tert-butyl-4-(2-methoxy-6-methylphenyl)-2H-1,3-benzoxaphosphole;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-4-phenyl-2H-1,3-benzoxaphosphole;(3S)-3-tert-butyl-4-phenyl-2H-1,3λ5-benzoxaphosphole 3-oxide;oxolane;phenylboronic acid.
What is the SMILES notation for (3S)-3-tert-butyl-4-(2-methoxy-6-methylphenyl)-2H-1,3-benzoxaphosphole;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-4-phenyl-2H-1,3-benzoxaphosphole;(3S)-3-tert-butyl-4-phenyl-2H-1,3λ5-benzoxaphosphole 3-oxide;oxolane;phenylboronic acid?
The canonical SMILES for (3S)-3-tert-butyl-4-(2-methoxy-6-methylphenyl)-2H-1,3-benzoxaphosphole;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-4-phenyl-2H-1,3-benzoxaphosphole;(3S)-3-tert-butyl-4-phenyl-2H-1,3λ5-benzoxaphosphole 3-oxide;oxolane;phenylboronic acid is C1CCOC1.CC(C)(C)[P@@]1(=O)COc2cccc(-c3ccccc3)c21.CC(C)(C)[P@@]1(=O)COc2cccc(OS(=O)(=O)C(F)(F)F)c21.CC(C)(C)[P@]1COc2cccc(-c3ccccc3)c21.COc1cccc(C)c1-c1cccc2c1[P@](C(C)(C)C)CO2.OB(O)c1ccccc1.
What is the InChIKey of (3S)-3-tert-butyl-4-(2-methoxy-6-methylphenyl)-2H-1,3-benzoxaphosphole;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-4-phenyl-2H-1,3-benzoxaphosphole;(3S)-3-tert-butyl-4-phenyl-2H-1,3λ5-benzoxaphosphole 3-oxide;oxolane;phenylboronic acid?
The InChIKey is BLEMDAQYZOUOTH-GEDGYLRPSA-N. The full InChI is InChI=1S/C19H23O2P.C17H19O2P.C17H19OP.C12H14F3O5PS.C6H7BO2.C4H8O/c1-13-8-6-10-15(20-5)17(13)14-9-7-11-16-18(14)22(12-21-16)19(2,3)4;1-17(2,3)20(18)12-19-15-11-7-10-14(16(15)20)13-8-5-4-6-9-13;1-17(2,3)19-12-18-15-11-7-10-14(16(15)19)13-8-5-4-6-9-13;1-11(2,3)21(16)7-19-8-5-4-6-9(10(8)21)20-22(17,18)12(13,14)15;8-7(9)6-4-2-1-3-5-6;1-2-4-5-3-1/h6-11H,12H2,1-5H3;4-11H,12H2,1-3H3;4-11H,12H2,1-3H3;4-6H,7H2,1-3H3;1-5,8-9H;1-4H2/t22-;20-;19-;21-;;/m1111../s1.
What are the key properties of (3S)-3-tert-butyl-4-(2-methoxy-6-methylphenyl)-2H-1,3-benzoxaphosphole;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-4-phenyl-2H-1,3-benzoxaphosphole;(3S)-3-tert-butyl-4-phenyl-2H-1,3λ5-benzoxaphosphole 3-oxide;oxolane;phenylboronic acid?
(3S)-3-tert-butyl-4-(2-methoxy-6-methylphenyl)-2H-1,3-benzoxaphosphole;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-4-phenyl-2H-1,3-benzoxaphosphole;(3S)-3-tert-butyl-4-phenyl-2H-1,3λ5-benzoxaphosphole 3-oxide;oxolane;phenylboronic acid has a molecular weight of 1423.30 g/mol, XLogP of 17.24, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-tert-butyl-4-(2-methoxy-6-methylphenyl)-2H-1,3-benzoxaphosphole;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(3S)-3-tert-butyl-4-phenyl-2H-1,3-benzoxaphosphole;(3S)-3-tert-butyl-4-phenyl-2H-1,3λ5-benzoxaphosphole 3-oxide;oxolane;phenylboronic acid is sourced from PubChem (CID 157383746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).