sodium bis(2,4-ditert-butylphenoxy) phosphate

C28H42NaO6P — CID 141264993

IUPACsodium bis(2,4-ditert-butylphenoxy) phosphate
SMILESCC(C)(C)c1ccc(OOP(=O)([O-])OOc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.[Na+]
InChIInChI=1S/C28H43O6P.Na/c1-25(2,3)19-13-15-23(21(17-19)27(7,8)9)31-33-35(29,30)34-32-24-16-14-20(26(4,5)6)18-22(24)28(10,11)12;/h13-18H,1-12H3,(H,29,30);/q;+1/p-1
InChIKeyPPLGBWCZRSLNEJ-UHFFFAOYSA-M
MW528.60 g/mol
LogP4.67
Rot. Bonds6

About sodium bis(2,4-ditert-butylphenoxy) phosphate

sodium bis(2,4-ditert-butylphenoxy) phosphate (PubChem CID 141264993) has the molecular formula C28H42NaO6P and a molecular weight of 528.60 g/mol. Its IUPAC name is sodium bis(2,4-ditert-butylphenoxy) phosphate.

Molecular Properties

Compound Namesodium bis(2,4-ditert-butylphenoxy) phosphate
PubChem CID141264993
Molecular FormulaC28H42NaO6P
Molecular Weight528.60 g/mol
Exact Mass528.26
IUPAC Namesodium bis(2,4-ditert-butylphenoxy) phosphate
SMILESCC(C)(C)c1ccc(OOP(=O)([O-])OOc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.[Na+]
InChIInChI=1S/C28H43O6P.Na/c1-25(2,3)19-13-15-23(21(17-19)27(7,8)9)31-33-35(29,30)34-32-24-16-14-20(26(4,5)6)18-22(24)28(10,11)12;/h13-18H,1-12H3,(H,29,30);/q;+1/p-1
InChIKeyPPLGBWCZRSLNEJ-UHFFFAOYSA-M
XLogP4.67
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium bis(2,4-ditert-butylphenoxy) phosphate?
The IUPAC name of sodium bis(2,4-ditert-butylphenoxy) phosphate (CID 141264993) is sodium bis(2,4-ditert-butylphenoxy) phosphate.
What is the SMILES notation for sodium bis(2,4-ditert-butylphenoxy) phosphate?
The canonical SMILES for sodium bis(2,4-ditert-butylphenoxy) phosphate is CC(C)(C)c1ccc(OOP(=O)([O-])OOc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.[Na+].
What is the InChIKey of sodium bis(2,4-ditert-butylphenoxy) phosphate?
The InChIKey is PPLGBWCZRSLNEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H43O6P.Na/c1-25(2,3)19-13-15-23(21(17-19)27(7,8)9)31-33-35(29,30)34-32-24-16-14-20(26(4,5)6)18-22(24)28(10,11)12;/h13-18H,1-12H3,(H,29,30);/q;+1/p-1.
What are the key properties of sodium bis(2,4-ditert-butylphenoxy) phosphate?
sodium bis(2,4-ditert-butylphenoxy) phosphate has a molecular weight of 528.60 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium bis(2,4-ditert-butylphenoxy) phosphate is sourced from PubChem (CID 141264993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).