tris((3,5-ditert-butyl-4-hydroxyphenyl)methyl benzoate);phosphorous acid

C66H87O12P — CID 175341623

IUPACtris((3,5-ditert-butyl-4-hydroxyphenyl)methyl benzoate);phosphorous acid
SMILESCC(C)(C)c1cc(COC(=O)c2ccccc2)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(COC(=O)c2ccccc2)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(COC(=O)c2ccccc2)cc(C(C)(C)C)c1O.OP(O)O
InChIInChI=1S/3C22H28O3.H3O3P/c3*1-21(2,3)17-12-15(13-18(19(17)23)22(4,5)6)14-25-20(24)16-10-8-7-9-11-16;1-4(2)3/h3*7-13,23H,14H2,1-6H3;1-3H
InChIKeyQMUYTRJKOVLVJH-UHFFFAOYSA-N
MW1103.38 g/mol
LogP15.22
Rot. Bonds9

About tris((3,5-ditert-butyl-4-hydroxyphenyl)methyl benzoate);phosphorous acid

tris((3,5-ditert-butyl-4-hydroxyphenyl)methyl benzoate);phosphorous acid (PubChem CID 175341623) has the molecular formula C66H87O12P and a molecular weight of 1103.38 g/mol. Its IUPAC name is tris((3,5-ditert-butyl-4-hydroxyphenyl)methyl benzoate);phosphorous acid.

Molecular Properties

Compound Nametris((3,5-ditert-butyl-4-hydroxyphenyl)methyl benzoate);phosphorous acid
PubChem CID175341623
Molecular FormulaC66H87O12P
Molecular Weight1103.38 g/mol
Exact Mass1102.59
IUPAC Nametris((3,5-ditert-butyl-4-hydroxyphenyl)methyl benzoate);phosphorous acid
SMILESCC(C)(C)c1cc(COC(=O)c2ccccc2)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(COC(=O)c2ccccc2)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(COC(=O)c2ccccc2)cc(C(C)(C)C)c1O.OP(O)O
InChIInChI=1S/3C22H28O3.H3O3P/c3*1-21(2,3)17-12-15(13-18(19(17)23)22(4,5)6)14-25-20(24)16-10-8-7-9-11-16;1-4(2)3/h3*7-13,23H,14H2,1-6H3;1-3H
InChIKeyQMUYTRJKOVLVJH-UHFFFAOYSA-N
XLogP15.22
TPSA200.28 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001103.38
LogP ≤ 515.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl 4-hydroxybenzoate);ethane
CID 158813585
bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl 4-hydroxybenzoate);ethane;oxolane
CID 161450895
bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate
CID 54266161
benzyl benzoate
CID 2345
benzyl 3-tert-butylbenzoate
CID 59132221
benzyl 3-tert-butyl-5-hydroxybenzoate
CID 178098727
(3,5-ditert-butyl-4-hydroxyphenyl)methyl 2-(4-hydroxyphenyl)acetate
CID 59265270
[3,5-bis(bromomethyl)phenyl]methyl benzoate
CID 102160107
4-[(benzhydrylideneamino)methyl]-2,6-ditert-butylphenol
CID 176907688
(3,5-ditert-butyl-4-hydroxyphenyl)methyl 3-oxobutanoate
CID 154392115
[3,5-bis(trifluoromethyl)phenyl]methyl benzoate
CID 529787
(3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphite;phosphorous acid
CID 159405265

Frequently Asked Questions

What is the IUPAC name of tris((3,5-ditert-butyl-4-hydroxyphenyl)methyl benzoate);phosphorous acid?
The IUPAC name of tris((3,5-ditert-butyl-4-hydroxyphenyl)methyl benzoate);phosphorous acid (CID 175341623) is tris((3,5-ditert-butyl-4-hydroxyphenyl)methyl benzoate);phosphorous acid.
What is the SMILES notation for tris((3,5-ditert-butyl-4-hydroxyphenyl)methyl benzoate);phosphorous acid?
The canonical SMILES for tris((3,5-ditert-butyl-4-hydroxyphenyl)methyl benzoate);phosphorous acid is CC(C)(C)c1cc(COC(=O)c2ccccc2)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(COC(=O)c2ccccc2)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(COC(=O)c2ccccc2)cc(C(C)(C)C)c1O.OP(O)O.
What is the InChIKey of tris((3,5-ditert-butyl-4-hydroxyphenyl)methyl benzoate);phosphorous acid?
The InChIKey is QMUYTRJKOVLVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/3C22H28O3.H3O3P/c3*1-21(2,3)17-12-15(13-18(19(17)23)22(4,5)6)14-25-20(24)16-10-8-7-9-11-16;1-4(2)3/h3*7-13,23H,14H2,1-6H3;1-3H.
What are the key properties of tris((3,5-ditert-butyl-4-hydroxyphenyl)methyl benzoate);phosphorous acid?
tris((3,5-ditert-butyl-4-hydroxyphenyl)methyl benzoate);phosphorous acid has a molecular weight of 1103.38 g/mol, XLogP of 15.22, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris((3,5-ditert-butyl-4-hydroxyphenyl)methyl benzoate);phosphorous acid is sourced from PubChem (CID 175341623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).