tris[2-[2-[2-(chloromethoxy)ethoxy]ethoxy]ethyl] phosphate

C21H42Cl3O13P — CID 102315905

IUPACtris[2-[2-[2-(chloromethoxy)ethoxy]ethoxy]ethyl] phosphate
SMILESO=P(OCCOCCOCCOCCl)(OCCOCCOCCOCCl)OCCOCCOCCOCCl
InChIInChI=1S/C21H42Cl3O13P/c22-19-32-10-7-26-1-4-29-13-16-35-38(25,36-17-14-30-5-2-27-8-11-33-20-23)37-18-15-31-6-3-28-9-12-34-21-24/h1-21H2
InChIKeyIIWXOWVPTIVNGI-UHFFFAOYSA-N
MW639.89 g/mol
LogP2.88
Rot. Bonds33

About tris[2-[2-[2-(chloromethoxy)ethoxy]ethoxy]ethyl] phosphate

tris[2-[2-[2-(chloromethoxy)ethoxy]ethoxy]ethyl] phosphate (PubChem CID 102315905) has the molecular formula C21H42Cl3O13P and a molecular weight of 639.89 g/mol. Its IUPAC name is tris[2-[2-[2-(chloromethoxy)ethoxy]ethoxy]ethyl] phosphate.

Molecular Properties

Compound Nametris[2-[2-[2-(chloromethoxy)ethoxy]ethoxy]ethyl] phosphate
PubChem CID102315905
Molecular FormulaC21H42Cl3O13P
Molecular Weight639.89 g/mol
Exact Mass638.14
IUPAC Nametris[2-[2-[2-(chloromethoxy)ethoxy]ethoxy]ethyl] phosphate
SMILESO=P(OCCOCCOCCOCCl)(OCCOCCOCCOCCl)OCCOCCOCCOCCl
InChIInChI=1S/C21H42Cl3O13P/c22-19-32-10-7-26-1-4-29-13-16-35-38(25,36-17-14-30-5-2-27-8-11-33-20-23)37-18-15-31-6-3-28-9-12-34-21-24/h1-21H2
InChIKeyIIWXOWVPTIVNGI-UHFFFAOYSA-N
XLogP2.88
TPSA127.83 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds33
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.89
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris[2-[2-[2-(chloromethoxy)ethoxy]ethoxy]ethyl] phosphate?
The IUPAC name of tris[2-[2-[2-(chloromethoxy)ethoxy]ethoxy]ethyl] phosphate (CID 102315905) is tris[2-[2-[2-(chloromethoxy)ethoxy]ethoxy]ethyl] phosphate.
What is the SMILES notation for tris[2-[2-[2-(chloromethoxy)ethoxy]ethoxy]ethyl] phosphate?
The canonical SMILES for tris[2-[2-[2-(chloromethoxy)ethoxy]ethoxy]ethyl] phosphate is O=P(OCCOCCOCCOCCl)(OCCOCCOCCOCCl)OCCOCCOCCOCCl.
What is the InChIKey of tris[2-[2-[2-(chloromethoxy)ethoxy]ethoxy]ethyl] phosphate?
The InChIKey is IIWXOWVPTIVNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42Cl3O13P/c22-19-32-10-7-26-1-4-29-13-16-35-38(25,36-17-14-30-5-2-27-8-11-33-20-23)37-18-15-31-6-3-28-9-12-34-21-24/h1-21H2.
What are the key properties of tris[2-[2-[2-(chloromethoxy)ethoxy]ethoxy]ethyl] phosphate?
tris[2-[2-[2-(chloromethoxy)ethoxy]ethoxy]ethyl] phosphate has a molecular weight of 639.89 g/mol, XLogP of 2.88, 33 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-[2-[2-(chloromethoxy)ethoxy]ethoxy]ethyl] phosphate is sourced from PubChem (CID 102315905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).