(2,4-ditert-butylphenyl) dihydrogen phosphate;(2,4-ditert-butylphenyl) dihydrogen phosphite

C28H46O7P2 — CID 159327100

IUPAC(2,4-ditert-butylphenyl) dihydrogen phosphate;(2,4-ditert-butylphenyl) dihydrogen phosphite
SMILESCC(C)(C)c1ccc(OP(=O)(O)O)c(C(C)(C)C)c1.CC(C)(C)c1ccc(OP(O)O)c(C(C)(C)C)c1
InChIInChI=1S/C14H23O4P.C14H23O3P/c1-13(2,3)10-7-8-12(18-19(15,16)17)11(9-10)14(4,5)6;1-13(2,3)10-7-8-12(17-18(15)16)11(9-10)14(4,5)6/h7-9H,1-6H3,(H2,15,16,17);7-9,15-16H,1-6H3
InChIKeyLEMRFKCHOBRNKU-UHFFFAOYSA-N
MW556.62 g/mol
LogP7.62
Rot. Bonds4

About (2,4-ditert-butylphenyl) dihydrogen phosphate;(2,4-ditert-butylphenyl) dihydrogen phosphite

(2,4-ditert-butylphenyl) dihydrogen phosphate;(2,4-ditert-butylphenyl) dihydrogen phosphite (PubChem CID 159327100) has the molecular formula C28H46O7P2 and a molecular weight of 556.62 g/mol. Its IUPAC name is (2,4-ditert-butylphenyl) dihydrogen phosphate;(2,4-ditert-butylphenyl) dihydrogen phosphite.

Molecular Properties

Compound Name(2,4-ditert-butylphenyl) dihydrogen phosphate;(2,4-ditert-butylphenyl) dihydrogen phosphite
PubChem CID159327100
Molecular FormulaC28H46O7P2
Molecular Weight556.62 g/mol
Exact Mass556.27
IUPAC Name(2,4-ditert-butylphenyl) dihydrogen phosphate;(2,4-ditert-butylphenyl) dihydrogen phosphite
SMILESCC(C)(C)c1ccc(OP(=O)(O)O)c(C(C)(C)C)c1.CC(C)(C)c1ccc(OP(O)O)c(C(C)(C)C)c1
InChIInChI=1S/C14H23O4P.C14H23O3P/c1-13(2,3)10-7-8-12(18-19(15,16)17)11(9-10)14(4,5)6;1-13(2,3)10-7-8-12(17-18(15)16)11(9-10)14(4,5)6/h7-9H,1-6H3,(H2,15,16,17);7-9,15-16H,1-6H3
InChIKeyLEMRFKCHOBRNKU-UHFFFAOYSA-N
XLogP7.62
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.62
LogP ≤ 57.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,4-ditert-butylphenyl) dihydrogen phosphate;hydrate
CID 172684723
(2,4-ditert-butylphenyl) dihydrogen phosphite
CID 159985357
(3,6-ditert-butylnaphthalen-2-yl) dihydrogen phosphate
CID 162260260
(2,4-ditert-butylphenoxy)-dimethylphosphane
CID 19091733
(2-tert-butyl-4-methylphenyl) dihydrogen phosphite
CID 19741799
bis(2,4-ditert-butylphenyl) sulfanyl phosphate
CID 173040283
[2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) hydrogen phosphate
CID 141015068
tris(2,4-ditert-butylphenoxy)-sulfanylidene-λ5-phosphane
CID 175673047
ditert-butyl-(2,4-ditert-butylphenoxy)phosphane
CID 137456665
(2,4-ditert-butylphenyl) (2,4-ditert-butyl-6-sulfanylphenyl) hydrogen phosphate
CID 140989157
[(2,4-ditert-butylphenoxy)-hydroxyphosphanyl]oxy-oxido-oxophosphanium
CID 172860673
dibismuth;tris((2,4-ditert-butylphenyl) phosphite)
CID 159144248

Frequently Asked Questions

What is the IUPAC name of (2,4-ditert-butylphenyl) dihydrogen phosphate;(2,4-ditert-butylphenyl) dihydrogen phosphite?
The IUPAC name of (2,4-ditert-butylphenyl) dihydrogen phosphate;(2,4-ditert-butylphenyl) dihydrogen phosphite (CID 159327100) is (2,4-ditert-butylphenyl) dihydrogen phosphate;(2,4-ditert-butylphenyl) dihydrogen phosphite.
What is the SMILES notation for (2,4-ditert-butylphenyl) dihydrogen phosphate;(2,4-ditert-butylphenyl) dihydrogen phosphite?
The canonical SMILES for (2,4-ditert-butylphenyl) dihydrogen phosphate;(2,4-ditert-butylphenyl) dihydrogen phosphite is CC(C)(C)c1ccc(OP(=O)(O)O)c(C(C)(C)C)c1.CC(C)(C)c1ccc(OP(O)O)c(C(C)(C)C)c1.
What is the InChIKey of (2,4-ditert-butylphenyl) dihydrogen phosphate;(2,4-ditert-butylphenyl) dihydrogen phosphite?
The InChIKey is LEMRFKCHOBRNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23O4P.C14H23O3P/c1-13(2,3)10-7-8-12(18-19(15,16)17)11(9-10)14(4,5)6;1-13(2,3)10-7-8-12(17-18(15)16)11(9-10)14(4,5)6/h7-9H,1-6H3,(H2,15,16,17);7-9,15-16H,1-6H3.
What are the key properties of (2,4-ditert-butylphenyl) dihydrogen phosphate;(2,4-ditert-butylphenyl) dihydrogen phosphite?
(2,4-ditert-butylphenyl) dihydrogen phosphate;(2,4-ditert-butylphenyl) dihydrogen phosphite has a molecular weight of 556.62 g/mol, XLogP of 7.62, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-ditert-butylphenyl) dihydrogen phosphate;(2,4-ditert-butylphenyl) dihydrogen phosphite is sourced from PubChem (CID 159327100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).