sodium bis[4-[butoxy(phenyl)methyl]phenyl] phosphate

C34H38NaO6P — CID 23696466

IUPACsodium bis[4-[butoxy(phenyl)methyl]phenyl] phosphate
SMILESCCCCOC(c1ccccc1)c1ccc(OP(=O)([O-])Oc2ccc(C(OCCCC)c3ccccc3)cc2)cc1.[Na+]
InChIInChI=1S/C34H39O6P.Na/c1-3-5-25-37-33(27-13-9-7-10-14-27)29-17-21-31(22-18-29)39-41(35,36)40-32-23-19-30(20-24-32)34(38-26-6-4-2)28-15-11-8-12-16-28;/h7-24,33-34H,3-6,25-26H2,1-2H3,(H,35,36);/q;+1/p-1
InChIKeyIGVKUNSITNQLAE-UHFFFAOYSA-M
MW596.64 g/mol
LogP5.43
Rot. Bonds16

About sodium bis[4-[butoxy(phenyl)methyl]phenyl] phosphate

sodium bis[4-[butoxy(phenyl)methyl]phenyl] phosphate (PubChem CID 23696466) has the molecular formula C34H38NaO6P and a molecular weight of 596.64 g/mol. Its IUPAC name is sodium bis[4-[butoxy(phenyl)methyl]phenyl] phosphate.

Molecular Properties

Compound Namesodium bis[4-[butoxy(phenyl)methyl]phenyl] phosphate
PubChem CID23696466
Molecular FormulaC34H38NaO6P
Molecular Weight596.64 g/mol
Exact Mass596.23
IUPAC Namesodium bis[4-[butoxy(phenyl)methyl]phenyl] phosphate
SMILESCCCCOC(c1ccccc1)c1ccc(OP(=O)([O-])Oc2ccc(C(OCCCC)c3ccccc3)cc2)cc1.[Na+]
InChIInChI=1S/C34H39O6P.Na/c1-3-5-25-37-33(27-13-9-7-10-14-27)29-17-21-31(22-18-29)39-41(35,36)40-32-23-19-30(20-24-32)34(38-26-6-4-2)28-15-11-8-12-16-28;/h7-24,33-34H,3-6,25-26H2,1-2H3,(H,35,36);/q;+1/p-1
InChIKeyIGVKUNSITNQLAE-UHFFFAOYSA-M
XLogP5.43
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.64
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze sodium bis[4-[butoxy(phenyl)methyl]phenyl] phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium bis[4-[butoxy(phenyl)methyl]phenyl] phosphate?
The IUPAC name of sodium bis[4-[butoxy(phenyl)methyl]phenyl] phosphate (CID 23696466) is sodium bis[4-[butoxy(phenyl)methyl]phenyl] phosphate.
What is the SMILES notation for sodium bis[4-[butoxy(phenyl)methyl]phenyl] phosphate?
The canonical SMILES for sodium bis[4-[butoxy(phenyl)methyl]phenyl] phosphate is CCCCOC(c1ccccc1)c1ccc(OP(=O)([O-])Oc2ccc(C(OCCCC)c3ccccc3)cc2)cc1.[Na+].
What is the InChIKey of sodium bis[4-[butoxy(phenyl)methyl]phenyl] phosphate?
The InChIKey is IGVKUNSITNQLAE-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H39O6P.Na/c1-3-5-25-37-33(27-13-9-7-10-14-27)29-17-21-31(22-18-29)39-41(35,36)40-32-23-19-30(20-24-32)34(38-26-6-4-2)28-15-11-8-12-16-28;/h7-24,33-34H,3-6,25-26H2,1-2H3,(H,35,36);/q;+1/p-1.
What are the key properties of sodium bis[4-[butoxy(phenyl)methyl]phenyl] phosphate?
sodium bis[4-[butoxy(phenyl)methyl]phenyl] phosphate has a molecular weight of 596.64 g/mol, XLogP of 5.43, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium bis[4-[butoxy(phenyl)methyl]phenyl] phosphate is sourced from PubChem (CID 23696466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).