sodium [4-[2-(4-hydroxyphenyl)hexanoyl]phenyl] phenyl phosphate

C24H24NaO6P — CID 23708446

IUPACsodium [4-[2-(4-hydroxyphenyl)hexanoyl]phenyl] phenyl phosphate
SMILESCCCCC(C(=O)c1ccc(OP(=O)([O-])Oc2ccccc2)cc1)c1ccc(O)cc1.[Na+]
InChIInChI=1S/C24H25O6P.Na/c1-2-3-9-23(18-10-14-20(25)15-11-18)24(26)19-12-16-22(17-13-19)30-31(27,28)29-21-7-5-4-6-8-21;/h4-8,10-17,23,25H,2-3,9H2,1H3,(H,27,28);/q;+1/p-1
InChIKeyWCRILLZZLHFGGO-UHFFFAOYSA-M
MW462.41 g/mol
LogP2.48
Rot. Bonds10

About sodium [4-[2-(4-hydroxyphenyl)hexanoyl]phenyl] phenyl phosphate

sodium [4-[2-(4-hydroxyphenyl)hexanoyl]phenyl] phenyl phosphate (PubChem CID 23708446) has the molecular formula C24H24NaO6P and a molecular weight of 462.41 g/mol. Its IUPAC name is sodium [4-[2-(4-hydroxyphenyl)hexanoyl]phenyl] phenyl phosphate.

Molecular Properties

Compound Namesodium [4-[2-(4-hydroxyphenyl)hexanoyl]phenyl] phenyl phosphate
PubChem CID23708446
Molecular FormulaC24H24NaO6P
Molecular Weight462.41 g/mol
Exact Mass462.12
IUPAC Namesodium [4-[2-(4-hydroxyphenyl)hexanoyl]phenyl] phenyl phosphate
SMILESCCCCC(C(=O)c1ccc(OP(=O)([O-])Oc2ccccc2)cc1)c1ccc(O)cc1.[Na+]
InChIInChI=1S/C24H25O6P.Na/c1-2-3-9-23(18-10-14-20(25)15-11-18)24(26)19-12-16-22(17-13-19)30-31(27,28)29-21-7-5-4-6-8-21;/h4-8,10-17,23,25H,2-3,9H2,1H3,(H,27,28);/q;+1/p-1
InChIKeyWCRILLZZLHFGGO-UHFFFAOYSA-M
XLogP2.48
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.41
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-hydroxyphenyl)hexanoyl]phenyl] phenyl hydrogen phosphate
CID 21410696
sodium bis[4-[butoxy(phenyl)methyl]phenyl] phosphate
CID 23696466
sodium bis[4-[5-(4-hydroxyphenyl)heptan-3-yl]phenyl] phosphate
CID 159223986
4-chloro-1-(4-hydroxyphenyl)-2-phenylbutan-1-one
CID 123704596
(2R)-1-(4-hydroxyphenyl)-2-phenylbutan-1-one
CID 914909
sodium [4-[(E)-4-(4-methoxyphenyl)hex-3-en-3-yl]phenyl] phenyl phosphate
CID 23702042
sodium bis[4-[4-(4-butoxyphenyl)hex-3-en-3-yl]phenyl] phosphate
CID 158307439
(2-butylphenyl) phenyl phosphate
CID 18924623
sodium (2,6-dimethoxyphenyl) [3-(3-oxo-2,3-diphenylpropyl)phenyl] phosphate
CID 23708356
1,2-bis(4-phenylmethoxyphenyl)butan-1-one
CID 70452916
2-(4-methylphenyl)-1-phenylpentan-1-one
CID 134967757
3-(2-butoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid
CID 83954503

Frequently Asked Questions

What is the IUPAC name of sodium [4-[2-(4-hydroxyphenyl)hexanoyl]phenyl] phenyl phosphate?
The IUPAC name of sodium [4-[2-(4-hydroxyphenyl)hexanoyl]phenyl] phenyl phosphate (CID 23708446) is sodium [4-[2-(4-hydroxyphenyl)hexanoyl]phenyl] phenyl phosphate.
What is the SMILES notation for sodium [4-[2-(4-hydroxyphenyl)hexanoyl]phenyl] phenyl phosphate?
The canonical SMILES for sodium [4-[2-(4-hydroxyphenyl)hexanoyl]phenyl] phenyl phosphate is CCCCC(C(=O)c1ccc(OP(=O)([O-])Oc2ccccc2)cc1)c1ccc(O)cc1.[Na+].
What is the InChIKey of sodium [4-[2-(4-hydroxyphenyl)hexanoyl]phenyl] phenyl phosphate?
The InChIKey is WCRILLZZLHFGGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H25O6P.Na/c1-2-3-9-23(18-10-14-20(25)15-11-18)24(26)19-12-16-22(17-13-19)30-31(27,28)29-21-7-5-4-6-8-21;/h4-8,10-17,23,25H,2-3,9H2,1H3,(H,27,28);/q;+1/p-1.
What are the key properties of sodium [4-[2-(4-hydroxyphenyl)hexanoyl]phenyl] phenyl phosphate?
sodium [4-[2-(4-hydroxyphenyl)hexanoyl]phenyl] phenyl phosphate has a molecular weight of 462.41 g/mol, XLogP of 2.48, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [4-[2-(4-hydroxyphenyl)hexanoyl]phenyl] phenyl phosphate is sourced from PubChem (CID 23708446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).