sodium [4-[3-(4-fluorophenyl)propyl]phenyl] phenyl phosphate

C21H19FNaO4P — CID 23696505

IUPACsodium [4-[3-(4-fluorophenyl)propyl]phenyl] phenyl phosphate
SMILESO=P([O-])(Oc1ccccc1)Oc1ccc(CCCc2ccc(F)cc2)cc1.[Na+]
InChIInChI=1S/C21H20FO4P.Na/c22-19-13-9-17(10-14-19)5-4-6-18-11-15-21(16-12-18)26-27(23,24)25-20-7-2-1-3-8-20;/h1-3,7-16H,4-6H2,(H,23,24);/q;+1/p-1
InChIKeyUXCODNNVJAWABL-UHFFFAOYSA-M
MW408.34 g/mol
LogP1.93
Rot. Bonds8

About sodium [4-[3-(4-fluorophenyl)propyl]phenyl] phenyl phosphate

sodium [4-[3-(4-fluorophenyl)propyl]phenyl] phenyl phosphate (PubChem CID 23696505) has the molecular formula C21H19FNaO4P and a molecular weight of 408.34 g/mol. Its IUPAC name is sodium [4-[3-(4-fluorophenyl)propyl]phenyl] phenyl phosphate.

Molecular Properties

Compound Namesodium [4-[3-(4-fluorophenyl)propyl]phenyl] phenyl phosphate
PubChem CID23696505
Molecular FormulaC21H19FNaO4P
Molecular Weight408.34 g/mol
Exact Mass408.09
IUPAC Namesodium [4-[3-(4-fluorophenyl)propyl]phenyl] phenyl phosphate
SMILESO=P([O-])(Oc1ccccc1)Oc1ccc(CCCc2ccc(F)cc2)cc1.[Na+]
InChIInChI=1S/C21H20FO4P.Na/c22-19-13-9-17(10-14-19)5-4-6-18-11-15-21(16-12-18)26-27(23,24)25-20-7-2-1-3-8-20;/h1-3,7-16H,4-6H2,(H,23,24);/q;+1/p-1
InChIKeyUXCODNNVJAWABL-UHFFFAOYSA-M
XLogP1.93
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(4-fluorophenyl)propyl]phenyl] phenyl hydrogen phosphate
CID 21402062
cesium diphenyl phosphate
CID 23664598
sodium [4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]phenyl] phenyl phosphate
CID 23696469
sodium 4-methylpentyl [4-(2-phenylethyl)phenyl] phosphate
CID 23696500
(4-chlorophenyl) phenyl phosphate
CID 71363636
disodium;phenyl phosphate
CID 2724225
tetrasodium phenyl phosphate
CID 172856118
(2-butylphenyl) phenyl phosphate
CID 18924623
1-diphenylphosphoryloxy-4-fluorobenzene
CID 23234465
sodium (2,6-dimethylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] phosphate
CID 23708462
sodium [4-[3-(3-acetamidophenyl)-3-oxopropyl]phenyl] phenyl phosphate
CID 23708370
azanium (4-nitrophenyl) phenyl phosphate
CID 132649079

Frequently Asked Questions

What is the IUPAC name of sodium [4-[3-(4-fluorophenyl)propyl]phenyl] phenyl phosphate?
The IUPAC name of sodium [4-[3-(4-fluorophenyl)propyl]phenyl] phenyl phosphate (CID 23696505) is sodium [4-[3-(4-fluorophenyl)propyl]phenyl] phenyl phosphate.
What is the SMILES notation for sodium [4-[3-(4-fluorophenyl)propyl]phenyl] phenyl phosphate?
The canonical SMILES for sodium [4-[3-(4-fluorophenyl)propyl]phenyl] phenyl phosphate is O=P([O-])(Oc1ccccc1)Oc1ccc(CCCc2ccc(F)cc2)cc1.[Na+].
What is the InChIKey of sodium [4-[3-(4-fluorophenyl)propyl]phenyl] phenyl phosphate?
The InChIKey is UXCODNNVJAWABL-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20FO4P.Na/c22-19-13-9-17(10-14-19)5-4-6-18-11-15-21(16-12-18)26-27(23,24)25-20-7-2-1-3-8-20;/h1-3,7-16H,4-6H2,(H,23,24);/q;+1/p-1.
What are the key properties of sodium [4-[3-(4-fluorophenyl)propyl]phenyl] phenyl phosphate?
sodium [4-[3-(4-fluorophenyl)propyl]phenyl] phenyl phosphate has a molecular weight of 408.34 g/mol, XLogP of 1.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [4-[3-(4-fluorophenyl)propyl]phenyl] phenyl phosphate is sourced from PubChem (CID 23696505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).