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

C78H96BF3O14P4S — CID 159424274

IUPAC(3S)-3-tert-butyl-4-(2-methoxy-6-methylphenyl)-2H-1,3-benzoxaphosphole;(3S)-3-tert-butyl-4-(2-methylphenyl)-2H-1,3-benzoxaphosphole;(3S)-3-tert-butyl-4-(2-methylphenyl)-2H-1,3λ5-benzoxaphosphole 3-oxide;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(2-methoxyphenyl)boronic acid;oxolane
SMILESC1CCOC1.CC(C)(C)[P@@]1(=O)COc2cccc(OS(=O)(=O)C(F)(F)F)c21.COc1cccc(C)c1-c1cccc2c1[P@](C(C)(C)C)CO2.COc1ccccc1B(O)O.Cc1ccccc1-c1cccc2c1[P@@](=O)(C(C)(C)C)CO2.Cc1ccccc1-c1cccc2c1[P@](C(C)(C)C)CO2
InChIInChI=1S/C19H23O2P.C18H21O2P.C18H21OP.C12H14F3O5PS.C7H9BO3.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;1-13-8-5-6-9-14(13)15-10-7-11-16-17(15)21(19,12-20-16)18(2,3)4;1-13-8-5-6-9-14(13)15-10-7-11-16-17(15)20(12-19-16)18(2,3)4;1-11(2,3)21(16)7-19-8-5-4-6-9(10(8)21)20-22(17,18)12(13,14)15;1-11-7-5-3-2-4-6(7)8(9)10;1-2-4-5-3-1/h6-11H,12H2,1-5H3;5-11H,12H2,1-4H3;5-11H,12H2,1-4H3;4-6H,7H2,1-3H3;2-5,9-10H,1H3;1-4H2/t22-;21-;20-;21-;;/m1111../s1
InChIKeyLQDNMZGHNYMEAL-ROJBDSQWSA-N
MW1481.38 g/mol
LogP17.87
Rot. Bonds8

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

(3S)-3-tert-butyl-4-(2-methoxy-6-methylphenyl)-2H-1,3-benzoxaphosphole;(3S)-3-tert-butyl-4-(2-methylphenyl)-2H-1,3-benzoxaphosphole;(3S)-3-tert-butyl-4-(2-methylphenyl)-2H-1,3λ5-benzoxaphosphole 3-oxide;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(2-methoxyphenyl)boronic acid;oxolane (PubChem CID 159424274) has the molecular formula C78H96BF3O14P4S and a molecular weight of 1481.38 g/mol. Its IUPAC name is (3S)-3-tert-butyl-4-(2-methoxy-6-methylphenyl)-2H-1,3-benzoxaphosphole;(3S)-3-tert-butyl-4-(2-methylphenyl)-2H-1,3-benzoxaphosphole;(3S)-3-tert-butyl-4-(2-methylphenyl)-2H-1,3λ5-benzoxaphosphole 3-oxide;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(2-methoxyphenyl)boronic acid;oxolane.

Molecular Properties

Compound Name(3S)-3-tert-butyl-4-(2-methoxy-6-methylphenyl)-2H-1,3-benzoxaphosphole;(3S)-3-tert-butyl-4-(2-methylphenyl)-2H-1,3-benzoxaphosphole;(3S)-3-tert-butyl-4-(2-methylphenyl)-2H-1,3λ5-benzoxaphosphole 3-oxide;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(2-methoxyphenyl)boronic acid;oxolane
PubChem CID159424274
Molecular FormulaC78H96BF3O14P4S
Molecular Weight1481.38 g/mol
Exact Mass1480.55
IUPAC Name(3S)-3-tert-butyl-4-(2-methoxy-6-methylphenyl)-2H-1,3-benzoxaphosphole;(3S)-3-tert-butyl-4-(2-methylphenyl)-2H-1,3-benzoxaphosphole;(3S)-3-tert-butyl-4-(2-methylphenyl)-2H-1,3λ5-benzoxaphosphole 3-oxide;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(2-methoxyphenyl)boronic acid;oxolane
SMILESC1CCOC1.CC(C)(C)[P@@]1(=O)COc2cccc(OS(=O)(=O)C(F)(F)F)c21.COc1cccc(C)c1-c1cccc2c1[P@](C(C)(C)C)CO2.COc1ccccc1B(O)O.Cc1ccccc1-c1cccc2c1[P@@](=O)(C(C)(C)C)CO2.Cc1ccccc1-c1cccc2c1[P@](C(C)(C)C)CO2
InChIInChI=1S/C19H23O2P.C18H21O2P.C18H21OP.C12H14F3O5PS.C7H9BO3.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;1-13-8-5-6-9-14(13)15-10-7-11-16-17(15)21(19,12-20-16)18(2,3)4;1-13-8-5-6-9-14(13)15-10-7-11-16-17(15)20(12-19-16)18(2,3)4;1-11(2,3)21(16)7-19-8-5-4-6-9(10(8)21)20-22(17,18)12(13,14)15;1-11-7-5-3-2-4-6(7)8(9)10;1-2-4-5-3-1/h6-11H,12H2,1-5H3;5-11H,12H2,1-4H3;5-11H,12H2,1-4H3;4-6H,7H2,1-3H3;2-5,9-10H,1H3;1-4H2/t22-;21-;20-;21-;;/m1111../s1
InChIKeyLQDNMZGHNYMEAL-ROJBDSQWSA-N
XLogP17.87
TPSA182.58 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001481.38
LogP ≤ 517.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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-4-(2-methylphenyl)-2H-1,3-benzoxaphosphole;(3S)-3-tert-butyl-4-(2-methylphenyl)-2H-1,3λ5-benzoxaphosphole 3-oxide;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(2-methoxyphenyl)boronic acid;oxolane 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-4-(2-methylphenyl)-2H-1,3-benzoxaphosphole;(3S)-3-tert-butyl-4-(2-methylphenyl)-2H-1,3λ5-benzoxaphosphole 3-oxide;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(2-methoxyphenyl)boronic acid;oxolane?
The IUPAC name of (3S)-3-tert-butyl-4-(2-methoxy-6-methylphenyl)-2H-1,3-benzoxaphosphole;(3S)-3-tert-butyl-4-(2-methylphenyl)-2H-1,3-benzoxaphosphole;(3S)-3-tert-butyl-4-(2-methylphenyl)-2H-1,3λ5-benzoxaphosphole 3-oxide;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(2-methoxyphenyl)boronic acid;oxolane (CID 159424274) is (3S)-3-tert-butyl-4-(2-methoxy-6-methylphenyl)-2H-1,3-benzoxaphosphole;(3S)-3-tert-butyl-4-(2-methylphenyl)-2H-1,3-benzoxaphosphole;(3S)-3-tert-butyl-4-(2-methylphenyl)-2H-1,3λ5-benzoxaphosphole 3-oxide;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(2-methoxyphenyl)boronic acid;oxolane.
What is the SMILES notation for (3S)-3-tert-butyl-4-(2-methoxy-6-methylphenyl)-2H-1,3-benzoxaphosphole;(3S)-3-tert-butyl-4-(2-methylphenyl)-2H-1,3-benzoxaphosphole;(3S)-3-tert-butyl-4-(2-methylphenyl)-2H-1,3λ5-benzoxaphosphole 3-oxide;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(2-methoxyphenyl)boronic acid;oxolane?
The canonical SMILES for (3S)-3-tert-butyl-4-(2-methoxy-6-methylphenyl)-2H-1,3-benzoxaphosphole;(3S)-3-tert-butyl-4-(2-methylphenyl)-2H-1,3-benzoxaphosphole;(3S)-3-tert-butyl-4-(2-methylphenyl)-2H-1,3λ5-benzoxaphosphole 3-oxide;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(2-methoxyphenyl)boronic acid;oxolane is C1CCOC1.CC(C)(C)[P@@]1(=O)COc2cccc(OS(=O)(=O)C(F)(F)F)c21.COc1cccc(C)c1-c1cccc2c1[P@](C(C)(C)C)CO2.COc1ccccc1B(O)O.Cc1ccccc1-c1cccc2c1[P@@](=O)(C(C)(C)C)CO2.Cc1ccccc1-c1cccc2c1[P@](C(C)(C)C)CO2.
What is the InChIKey of (3S)-3-tert-butyl-4-(2-methoxy-6-methylphenyl)-2H-1,3-benzoxaphosphole;(3S)-3-tert-butyl-4-(2-methylphenyl)-2H-1,3-benzoxaphosphole;(3S)-3-tert-butyl-4-(2-methylphenyl)-2H-1,3λ5-benzoxaphosphole 3-oxide;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(2-methoxyphenyl)boronic acid;oxolane?
The InChIKey is LQDNMZGHNYMEAL-ROJBDSQWSA-N. The full InChI is InChI=1S/C19H23O2P.C18H21O2P.C18H21OP.C12H14F3O5PS.C7H9BO3.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;1-13-8-5-6-9-14(13)15-10-7-11-16-17(15)21(19,12-20-16)18(2,3)4;1-13-8-5-6-9-14(13)15-10-7-11-16-17(15)20(12-19-16)18(2,3)4;1-11(2,3)21(16)7-19-8-5-4-6-9(10(8)21)20-22(17,18)12(13,14)15;1-11-7-5-3-2-4-6(7)8(9)10;1-2-4-5-3-1/h6-11H,12H2,1-5H3;5-11H,12H2,1-4H3;5-11H,12H2,1-4H3;4-6H,7H2,1-3H3;2-5,9-10H,1H3;1-4H2/t22-;21-;20-;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-4-(2-methylphenyl)-2H-1,3-benzoxaphosphole;(3S)-3-tert-butyl-4-(2-methylphenyl)-2H-1,3λ5-benzoxaphosphole 3-oxide;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(2-methoxyphenyl)boronic acid;oxolane?
(3S)-3-tert-butyl-4-(2-methoxy-6-methylphenyl)-2H-1,3-benzoxaphosphole;(3S)-3-tert-butyl-4-(2-methylphenyl)-2H-1,3-benzoxaphosphole;(3S)-3-tert-butyl-4-(2-methylphenyl)-2H-1,3λ5-benzoxaphosphole 3-oxide;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(2-methoxyphenyl)boronic acid;oxolane has a molecular weight of 1481.38 g/mol, XLogP of 17.87, 8 rotatable bonds, 2 hydrogen bond donors, and 14 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-4-(2-methylphenyl)-2H-1,3-benzoxaphosphole;(3S)-3-tert-butyl-4-(2-methylphenyl)-2H-1,3λ5-benzoxaphosphole 3-oxide;[(3S)-3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl] trifluoromethanesulfonate;(2-methoxyphenyl)boronic acid;oxolane is sourced from PubChem (CID 159424274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).