tris(2-chloroethyl) phosphate

C6H12Cl3O4P — CID 8295

IUPACtris(2-chloroethyl) phosphate
SMILESO=P(OCCCl)(OCCCl)OCCCl
InChIInChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2
InChIKeyHQUQLFOMPYWACS-UHFFFAOYSA-N
MW285.49 g/mol
LogP2.86
Rot. Bonds9

About tris(2-chloroethyl) phosphate

tris(2-chloroethyl) phosphate (PubChem CID 8295) has the molecular formula C6H12Cl3O4P and a molecular weight of 285.49 g/mol. Its IUPAC name is tris(2-chloroethyl) phosphate.

Molecular Properties

Compound Nametris(2-chloroethyl) phosphate
PubChem CID8295
Molecular FormulaC6H12Cl3O4P
Molecular Weight285.49 g/mol
Exact Mass283.95
IUPAC Nametris(2-chloroethyl) phosphate
SMILESO=P(OCCCl)(OCCCl)OCCCl
InChIInChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2
InChIKeyHQUQLFOMPYWACS-UHFFFAOYSA-N
XLogP2.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.49
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tris(2-chloroethyl) phosphite
CID 8783
Tris(2-chloropropyl) phosphate
CID 22522
Bis(2-chloroethyl) P-(2-chloroethyl)phosphonate
CID 80518
Bis(2-chloroethyl) phosphate
CID 76438
Chlorethoxyfos oxon
CID 107199
Bis(2-chloroethyl) phosphite
CID 6336390
O,O,O-Tris(2-chloroethyl) phosphorothioate
CID 82479
2-Chloroethylphosphoryl Dichloride
CID 548448
Bis(2-chloroethyl) methylphosphonate
CID 5018110
Phosphoric acid hydrogen bis(2-chloropropyl) ester
CID 87987101
Phosphoric acid, bis(2-chloroethyl) 2,2-dichlorovinyl ester
CID 165300
Phosphoric acid, diethyl 2,2,2-trichloroethyl ester
CID 120324

Frequently Asked Questions

What is the IUPAC name of tris(2-chloroethyl) phosphate?
The IUPAC name of tris(2-chloroethyl) phosphate (CID 8295) is tris(2-chloroethyl) phosphate.
What is the SMILES notation for tris(2-chloroethyl) phosphate?
The canonical SMILES for tris(2-chloroethyl) phosphate is O=P(OCCCl)(OCCCl)OCCCl.
What is the InChIKey of tris(2-chloroethyl) phosphate?
The InChIKey is HQUQLFOMPYWACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2.
What are the key properties of tris(2-chloroethyl) phosphate?
tris(2-chloroethyl) phosphate has a molecular weight of 285.49 g/mol, XLogP of 2.86, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-chloroethyl) phosphate is sourced from PubChem (CID 8295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).