2-[bromomethyl(tert-butyl)phosphoryl]-1,3-dimethoxybenzene;tert-butyl(dichloro)phosphane;3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3λ5-benzoxaphosphole 3-oxide;bis((2R,3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-2H-1,3λ5-benzoxaphosphole 3-oxide);2-[tert-butyl(methyl)phosphoryl]-1,3-dimethoxybenzene;3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) trifluoromethanesulfonate

C142H196BrCl2F3O26P8S — CID 158771327

IUPAC2-[bromomethyl(tert-butyl)phosphoryl]-1,3-dimethoxybenzene;tert-butyl(dichloro)phosphane;3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3λ5-benzoxaphosphole 3-oxide;bis((2R,3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-2H-1,3λ5-benzoxaphosphole 3-oxide);2-[tert-butyl(methyl)phosphoryl]-1,3-dimethoxybenzene;3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) trifluoromethanesulfonate
SMILESCC(C)(C)P(Cl)Cl.CC(C)(C)P1(=O)COc2cccc(O)c21.CC(C)(C)P1(=O)COc2cccc(OS(=O)(=O)C(F)(F)F)c21.COc1cccc(OC)c1-c1cccc2c1P(=O)(C(C)(C)C)CO2.COc1cccc(OC)c1-c1cccc2c1[P@@](=O)(C(C)(C)C)[C@H](Cc1c(C(C)C)cc(C(C)C)cc1C(C)C)O2.COc1cccc(OC)c1-c1cccc2c1[P@@](=O)(C(C)(C)C)[C@H](Cc1c(C(C)C)cc(C(C)C)cc1C(C)C)O2.COc1cccc(OC)c1P(=O)(CBr)C(C)(C)C.COc1cccc(OC)c1P(C)(=O)C(C)(C)C
InChIInChI=1S/2C35H47O4P.C19H23O4P.C13H20BrO3P.C13H21O3P.C12H14F3O5PS.C11H15O3P.C4H9Cl2P/c2*1-21(2)24-18-26(22(3)4)28(27(19-24)23(5)6)20-32-39-31-17-12-14-25(34(31)40(32,36)35(7,8)9)33-29(37-10)15-13-16-30(33)38-11;1-19(2,3)24(20)12-23-16-11-6-8-13(18(16)24)17-14(21-4)9-7-10-15(17)22-5;1-13(2,3)18(15,9-14)12-10(16-4)7-6-8-11(12)17-5;1-13(2,3)17(6,14)12-10(15-4)8-7-9-11(12)16-5;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(2,3)15(13)7-14-9-6-4-5-8(12)10(9)15;1-4(2,3)7(5)6/h2*12-19,21-23,32H,20H2,1-11H3;6-11H,12H2,1-5H3;6-8H,9H2,1-5H3;7-9H,1-6H3;4-6H,7H2,1-3H3;4-6,12H,7H2,1-3H3;1-3H3/t2*32-,40-;;;;;;/m11....../s1
InChIKeyIPXBZNCPSLTKLL-IZOOOLKDSA-N
MW2806.77 g/mol
LogP39.60
Rot. Bonds28

About 2-[bromomethyl(tert-butyl)phosphoryl]-1,3-dimethoxybenzene;tert-butyl(dichloro)phosphane;3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3λ5-benzoxaphosphole 3-oxide;bis((2R,3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-2H-1,3λ5-benzoxaphosphole 3-oxide);2-[tert-butyl(methyl)phosphoryl]-1,3-dimethoxybenzene;3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) trifluoromethanesulfonate

2-[bromomethyl(tert-butyl)phosphoryl]-1,3-dimethoxybenzene;tert-butyl(dichloro)phosphane;3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3λ5-benzoxaphosphole 3-oxide;bis((2R,3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-2H-1,3λ5-benzoxaphosphole 3-oxide);2-[tert-butyl(methyl)phosphoryl]-1,3-dimethoxybenzene;3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) trifluoromethanesulfonate (PubChem CID 158771327) has the molecular formula C142H196BrCl2F3O26P8S and a molecular weight of 2806.77 g/mol. Its IUPAC name is 2-[bromomethyl(tert-butyl)phosphoryl]-1,3-dimethoxybenzene;tert-butyl(dichloro)phosphane;3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3λ5-benzoxaphosphole 3-oxide;bis((2R,3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-2H-1,3λ5-benzoxaphosphole 3-oxide);2-[tert-butyl(methyl)phosphoryl]-1,3-dimethoxybenzene;3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name2-[bromomethyl(tert-butyl)phosphoryl]-1,3-dimethoxybenzene;tert-butyl(dichloro)phosphane;3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3λ5-benzoxaphosphole 3-oxide;bis((2R,3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-2H-1,3λ5-benzoxaphosphole 3-oxide);2-[tert-butyl(methyl)phosphoryl]-1,3-dimethoxybenzene;3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) trifluoromethanesulfonate
PubChem CID158771327
Molecular FormulaC142H196BrCl2F3O26P8S
Molecular Weight2806.77 g/mol
Exact Mass2803.01
IUPAC Name2-[bromomethyl(tert-butyl)phosphoryl]-1,3-dimethoxybenzene;tert-butyl(dichloro)phosphane;3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3λ5-benzoxaphosphole 3-oxide;bis((2R,3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-2H-1,3λ5-benzoxaphosphole 3-oxide);2-[tert-butyl(methyl)phosphoryl]-1,3-dimethoxybenzene;3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) trifluoromethanesulfonate
SMILESCC(C)(C)P(Cl)Cl.CC(C)(C)P1(=O)COc2cccc(O)c21.CC(C)(C)P1(=O)COc2cccc(OS(=O)(=O)C(F)(F)F)c21.COc1cccc(OC)c1-c1cccc2c1P(=O)(C(C)(C)C)CO2.COc1cccc(OC)c1-c1cccc2c1[P@@](=O)(C(C)(C)C)[C@H](Cc1c(C(C)C)cc(C(C)C)cc1C(C)C)O2.COc1cccc(OC)c1-c1cccc2c1[P@@](=O)(C(C)(C)C)[C@H](Cc1c(C(C)C)cc(C(C)C)cc1C(C)C)O2.COc1cccc(OC)c1P(=O)(CBr)C(C)(C)C.COc1cccc(OC)c1P(C)(=O)C(C)(C)C
InChIInChI=1S/2C35H47O4P.C19H23O4P.C13H20BrO3P.C13H21O3P.C12H14F3O5PS.C11H15O3P.C4H9Cl2P/c2*1-21(2)24-18-26(22(3)4)28(27(19-24)23(5)6)20-32-39-31-17-12-14-25(34(31)40(32,36)35(7,8)9)33-29(37-10)15-13-16-30(33)38-11;1-19(2,3)24(20)12-23-16-11-6-8-13(18(16)24)17-14(21-4)9-7-10-15(17)22-5;1-13(2,3)18(15,9-14)12-10(16-4)7-6-8-11(12)17-5;1-13(2,3)17(6,14)12-10(15-4)8-7-9-11(12)16-5;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(2,3)15(13)7-14-9-6-4-5-8(12)10(9)15;1-4(2,3)7(5)6/h2*12-19,21-23,32H,20H2,1-11H3;6-11H,12H2,1-5H3;6-8H,9H2,1-5H3;7-9H,1-6H3;4-6H,7H2,1-3H3;4-6,12H,7H2,1-3H3;1-3H3/t2*32-,40-;;;;;;/m11....../s1
InChIKeyIPXBZNCPSLTKLL-IZOOOLKDSA-N
XLogP39.60
TPSA321.54 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds28
Heavy Atoms183
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002806.77
LogP ≤ 539.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 2-[bromomethyl(tert-butyl)phosphoryl]-1,3-dimethoxybenzene;tert-butyl(dichloro)phosphane;3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3λ5-benzoxaphosphole 3-oxide;bis((2R,3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-2H-1,3λ5-benzoxaphosphole 3-oxide);2-[tert-butyl(methyl)phosphoryl]-1,3-dimethoxybenzene;3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[bromomethyl(tert-butyl)phosphoryl]-1,3-dimethoxybenzene;tert-butyl(dichloro)phosphane;3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3λ5-benzoxaphosphole 3-oxide;bis((2R,3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-2H-1,3λ5-benzoxaphosphole 3-oxide);2-[tert-butyl(methyl)phosphoryl]-1,3-dimethoxybenzene;3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) trifluoromethanesulfonate?
The IUPAC name of 2-[bromomethyl(tert-butyl)phosphoryl]-1,3-dimethoxybenzene;tert-butyl(dichloro)phosphane;3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3λ5-benzoxaphosphole 3-oxide;bis((2R,3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-2H-1,3λ5-benzoxaphosphole 3-oxide);2-[tert-butyl(methyl)phosphoryl]-1,3-dimethoxybenzene;3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) trifluoromethanesulfonate (CID 158771327) is 2-[bromomethyl(tert-butyl)phosphoryl]-1,3-dimethoxybenzene;tert-butyl(dichloro)phosphane;3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3λ5-benzoxaphosphole 3-oxide;bis((2R,3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-2H-1,3λ5-benzoxaphosphole 3-oxide);2-[tert-butyl(methyl)phosphoryl]-1,3-dimethoxybenzene;3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for 2-[bromomethyl(tert-butyl)phosphoryl]-1,3-dimethoxybenzene;tert-butyl(dichloro)phosphane;3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3λ5-benzoxaphosphole 3-oxide;bis((2R,3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-2H-1,3λ5-benzoxaphosphole 3-oxide);2-[tert-butyl(methyl)phosphoryl]-1,3-dimethoxybenzene;3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) trifluoromethanesulfonate?
The canonical SMILES for 2-[bromomethyl(tert-butyl)phosphoryl]-1,3-dimethoxybenzene;tert-butyl(dichloro)phosphane;3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3λ5-benzoxaphosphole 3-oxide;bis((2R,3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-2H-1,3λ5-benzoxaphosphole 3-oxide);2-[tert-butyl(methyl)phosphoryl]-1,3-dimethoxybenzene;3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) trifluoromethanesulfonate is CC(C)(C)P(Cl)Cl.CC(C)(C)P1(=O)COc2cccc(O)c21.CC(C)(C)P1(=O)COc2cccc(OS(=O)(=O)C(F)(F)F)c21.COc1cccc(OC)c1-c1cccc2c1P(=O)(C(C)(C)C)CO2.COc1cccc(OC)c1-c1cccc2c1[P@@](=O)(C(C)(C)C)[C@H](Cc1c(C(C)C)cc(C(C)C)cc1C(C)C)O2.COc1cccc(OC)c1-c1cccc2c1[P@@](=O)(C(C)(C)C)[C@H](Cc1c(C(C)C)cc(C(C)C)cc1C(C)C)O2.COc1cccc(OC)c1P(=O)(CBr)C(C)(C)C.COc1cccc(OC)c1P(C)(=O)C(C)(C)C.
What is the InChIKey of 2-[bromomethyl(tert-butyl)phosphoryl]-1,3-dimethoxybenzene;tert-butyl(dichloro)phosphane;3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3λ5-benzoxaphosphole 3-oxide;bis((2R,3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-2H-1,3λ5-benzoxaphosphole 3-oxide);2-[tert-butyl(methyl)phosphoryl]-1,3-dimethoxybenzene;3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) trifluoromethanesulfonate?
The InChIKey is IPXBZNCPSLTKLL-IZOOOLKDSA-N. The full InChI is InChI=1S/2C35H47O4P.C19H23O4P.C13H20BrO3P.C13H21O3P.C12H14F3O5PS.C11H15O3P.C4H9Cl2P/c2*1-21(2)24-18-26(22(3)4)28(27(19-24)23(5)6)20-32-39-31-17-12-14-25(34(31)40(32,36)35(7,8)9)33-29(37-10)15-13-16-30(33)38-11;1-19(2,3)24(20)12-23-16-11-6-8-13(18(16)24)17-14(21-4)9-7-10-15(17)22-5;1-13(2,3)18(15,9-14)12-10(16-4)7-6-8-11(12)17-5;1-13(2,3)17(6,14)12-10(15-4)8-7-9-11(12)16-5;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(2,3)15(13)7-14-9-6-4-5-8(12)10(9)15;1-4(2,3)7(5)6/h2*12-19,21-23,32H,20H2,1-11H3;6-11H,12H2,1-5H3;6-8H,9H2,1-5H3;7-9H,1-6H3;4-6H,7H2,1-3H3;4-6,12H,7H2,1-3H3;1-3H3/t2*32-,40-;;;;;;/m11....../s1.
What are the key properties of 2-[bromomethyl(tert-butyl)phosphoryl]-1,3-dimethoxybenzene;tert-butyl(dichloro)phosphane;3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3λ5-benzoxaphosphole 3-oxide;bis((2R,3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-2H-1,3λ5-benzoxaphosphole 3-oxide);2-[tert-butyl(methyl)phosphoryl]-1,3-dimethoxybenzene;3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) trifluoromethanesulfonate?
2-[bromomethyl(tert-butyl)phosphoryl]-1,3-dimethoxybenzene;tert-butyl(dichloro)phosphane;3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3λ5-benzoxaphosphole 3-oxide;bis((2R,3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-2H-1,3λ5-benzoxaphosphole 3-oxide);2-[tert-butyl(methyl)phosphoryl]-1,3-dimethoxybenzene;3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) trifluoromethanesulfonate has a molecular weight of 2806.77 g/mol, XLogP of 39.60, 28 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromomethyl(tert-butyl)phosphoryl]-1,3-dimethoxybenzene;tert-butyl(dichloro)phosphane;3-tert-butyl-4-(2,6-dimethoxyphenyl)-2H-1,3λ5-benzoxaphosphole 3-oxide;bis((2R,3S)-3-tert-butyl-4-(2,6-dimethoxyphenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-2H-1,3λ5-benzoxaphosphole 3-oxide);2-[tert-butyl(methyl)phosphoryl]-1,3-dimethoxybenzene;3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-ol;(3-tert-butyl-3-oxo-2H-1,3λ5-benzoxaphosphol-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 158771327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).