bis(3,5-ditert-butyl-2-hydroxyphenyl) hydrogen phosphate

C28H43O6P — CID 175526623

IUPACbis(3,5-ditert-butyl-2-hydroxyphenyl) hydrogen phosphate
SMILESCC(C)(C)c1cc(OP(=O)(O)Oc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H43O6P/c1-25(2,3)17-13-19(27(7,8)9)23(29)21(15-17)33-35(31,32)34-22-16-18(26(4,5)6)14-20(24(22)30)28(10,11)12/h13-16,29-30H,1-12H3,(H,31,32)
InChIKeyFZKJUBZNULADFH-UHFFFAOYSA-N
MW506.62 g/mol
LogP7.85
Rot. Bonds4

About bis(3,5-ditert-butyl-2-hydroxyphenyl) hydrogen phosphate

bis(3,5-ditert-butyl-2-hydroxyphenyl) hydrogen phosphate (PubChem CID 175526623) has the molecular formula C28H43O6P and a molecular weight of 506.62 g/mol. Its IUPAC name is bis(3,5-ditert-butyl-2-hydroxyphenyl) hydrogen phosphate.

Molecular Properties

Compound Namebis(3,5-ditert-butyl-2-hydroxyphenyl) hydrogen phosphate
PubChem CID175526623
Molecular FormulaC28H43O6P
Molecular Weight506.62 g/mol
Exact Mass506.28
IUPAC Namebis(3,5-ditert-butyl-2-hydroxyphenyl) hydrogen phosphate
SMILESCC(C)(C)c1cc(OP(=O)(O)Oc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H43O6P/c1-25(2,3)17-13-19(27(7,8)9)23(29)21(15-17)33-35(31,32)34-22-16-18(26(4,5)6)14-20(24(22)30)28(10,11)12/h13-16,29-30H,1-12H3,(H,31,32)
InChIKeyFZKJUBZNULADFH-UHFFFAOYSA-N
XLogP7.85
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.62
LogP ≤ 57.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,4-ditert-butyl-6-[(2-methylpropan-2-yl)oxy]phenol
CID 102348051
2-(3,5-ditert-butyl-2-hydroxyphenoxy)acetate
CID 7343070
(2,4,6-tritert-butylphenyl) dihydrogen phosphate
CID 66794028
(2,4-ditert-butylphenyl) (2,4-ditert-butyl-6-sulfanylphenyl) hydrogen phosphate
CID 140989157
[2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) hydrogen phosphate
CID 141015068
bis(2,4-ditert-butylphenyl) hydrogen phosphate;1,3-ditert-butylbenzene;2,4-ditert-butylphenol;tris(2,4-ditert-butylphenyl) phosphate
CID 159691743
(3,5-ditert-butyl-2-hydroxyphenyl) decanoate
CID 174769108
(3,5-ditert-butyl-2-hydroxyphenyl) dodecanoate
CID 174769524
(2,4-ditert-butylphenyl) dihydrogen phosphate;hydrate
CID 172684723
CID 135046337
CID 135046337
trisodium;2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenol;phosphate
CID 159744208
(3,5-ditert-butyl-4-hydroxyphenyl) dimethyl phosphate
CID 5134279

Frequently Asked Questions

What is the IUPAC name of bis(3,5-ditert-butyl-2-hydroxyphenyl) hydrogen phosphate?
The IUPAC name of bis(3,5-ditert-butyl-2-hydroxyphenyl) hydrogen phosphate (CID 175526623) is bis(3,5-ditert-butyl-2-hydroxyphenyl) hydrogen phosphate.
What is the SMILES notation for bis(3,5-ditert-butyl-2-hydroxyphenyl) hydrogen phosphate?
The canonical SMILES for bis(3,5-ditert-butyl-2-hydroxyphenyl) hydrogen phosphate is CC(C)(C)c1cc(OP(=O)(O)Oc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of bis(3,5-ditert-butyl-2-hydroxyphenyl) hydrogen phosphate?
The InChIKey is FZKJUBZNULADFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43O6P/c1-25(2,3)17-13-19(27(7,8)9)23(29)21(15-17)33-35(31,32)34-22-16-18(26(4,5)6)14-20(24(22)30)28(10,11)12/h13-16,29-30H,1-12H3,(H,31,32).
What are the key properties of bis(3,5-ditert-butyl-2-hydroxyphenyl) hydrogen phosphate?
bis(3,5-ditert-butyl-2-hydroxyphenyl) hydrogen phosphate has a molecular weight of 506.62 g/mol, XLogP of 7.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-ditert-butyl-2-hydroxyphenyl) hydrogen phosphate is sourced from PubChem (CID 175526623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).