tris(2,2-dichloroethyl) phosphate

C6H9Cl6O4P — CID 21477394

IUPACtris(2,2-dichloroethyl) phosphate
SMILESO=P(OCC(Cl)Cl)(OCC(Cl)Cl)OCC(Cl)Cl
InChIInChI=1S/C6H9Cl6O4P/c7-4(8)1-14-17(13,15-2-5(9)10)16-3-6(11)12/h4-6H,1-3H2
InChIKeyMRZBKLJABMRXPR-UHFFFAOYSA-N
MW388.83 g/mol
LogP4.56
Rot. Bonds9

About tris(2,2-dichloroethyl) phosphate

tris(2,2-dichloroethyl) phosphate (PubChem CID 21477394) has the molecular formula C6H9Cl6O4P and a molecular weight of 388.83 g/mol. Its IUPAC name is tris(2,2-dichloroethyl) phosphate.

Molecular Properties

Compound Nametris(2,2-dichloroethyl) phosphate
PubChem CID21477394
Molecular FormulaC6H9Cl6O4P
Molecular Weight388.83 g/mol
Exact Mass385.84
IUPAC Nametris(2,2-dichloroethyl) phosphate
SMILESO=P(OCC(Cl)Cl)(OCC(Cl)Cl)OCC(Cl)Cl
InChIInChI=1S/C6H9Cl6O4P/c7-4(8)1-14-17(13,15-2-5(9)10)16-3-6(11)12/h4-6H,1-3H2
InChIKeyMRZBKLJABMRXPR-UHFFFAOYSA-N
XLogP4.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 54.56
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) phosphate
CID 8295
Bis(2-chloroethyl) phosphate
CID 76438
Chlorethoxyfos oxon
CID 107199
Bis(2-chloroethyl) phosphite
CID 6336390
Bis(2-trichloroethyl) chlorophosphonate
CID 87223
Phosphoric acid, bis(2-chloroethyl) 2,2-dichlorovinyl ester
CID 165300
Phosphoric acid, dimethyl 1,2,2,2-tetrachloroethyl ester
CID 107183
Phosphoric acid, diethyl 2,2,2-trichloroethyl ester
CID 120324
Phosphoric acid, 2-chloroethyl 2,2-dichloroethenyl methyl ester
CID 165090
Bis(2-chloroethyl) chlorophosphate
CID 80182
Tris(1-chloroethyl) phosphate
CID 3015482
2-Chloroethyl 2,2-dichloroethenyl ethyl phosphate
CID 198958

Frequently Asked Questions

What is the IUPAC name of tris(2,2-dichloroethyl) phosphate?
The IUPAC name of tris(2,2-dichloroethyl) phosphate (CID 21477394) is tris(2,2-dichloroethyl) phosphate.
What is the SMILES notation for tris(2,2-dichloroethyl) phosphate?
The canonical SMILES for tris(2,2-dichloroethyl) phosphate is O=P(OCC(Cl)Cl)(OCC(Cl)Cl)OCC(Cl)Cl.
What is the InChIKey of tris(2,2-dichloroethyl) phosphate?
The InChIKey is MRZBKLJABMRXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Cl6O4P/c7-4(8)1-14-17(13,15-2-5(9)10)16-3-6(11)12/h4-6H,1-3H2.
What are the key properties of tris(2,2-dichloroethyl) phosphate?
tris(2,2-dichloroethyl) phosphate has a molecular weight of 388.83 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,2-dichloroethyl) phosphate is sourced from PubChem (CID 21477394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).