chloro bis(4,4,4-trichlorobutyl) phosphate

C8H12Cl7O4P — CID 87901610

IUPACchloro bis(4,4,4-trichlorobutyl) phosphate
SMILESO=P(OCl)(OCCCC(Cl)(Cl)Cl)OCCCC(Cl)(Cl)Cl
InChIInChI=1S/C8H12Cl7O4P/c9-7(10,11)3-1-5-17-20(16,19-15)18-6-2-4-8(12,13)14/h1-6H2
InChIKeyZLQQEHIVBFACKE-UHFFFAOYSA-N
MW451.33 g/mol
LogP6.60
Rot. Bonds9

About chloro bis(4,4,4-trichlorobutyl) phosphate

chloro bis(4,4,4-trichlorobutyl) phosphate (PubChem CID 87901610) has the molecular formula C8H12Cl7O4P and a molecular weight of 451.33 g/mol. Its IUPAC name is chloro bis(4,4,4-trichlorobutyl) phosphate.

Molecular Properties

Compound Namechloro bis(4,4,4-trichlorobutyl) phosphate
PubChem CID87901610
Molecular FormulaC8H12Cl7O4P
Molecular Weight451.33 g/mol
Exact Mass447.83
IUPAC Namechloro bis(4,4,4-trichlorobutyl) phosphate
SMILESO=P(OCl)(OCCCC(Cl)(Cl)Cl)OCCCC(Cl)(Cl)Cl
InChIInChI=1S/C8H12Cl7O4P/c9-7(10,11)3-1-5-17-20(16,19-15)18-6-2-4-8(12,13)14/h1-6H2
InChIKeyZLQQEHIVBFACKE-UHFFFAOYSA-N
XLogP6.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.33
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

Diethyl 5,5,5-trichloropentyl phosphate
CID 120327
Phosphoric acid, dibutyl 5,5,5-trichloropentyl ester
CID 120385
Phosphoric acid, dimethyl 5,5,5-trichloropentyl ester
CID 214903
Phosphoric acid, dipropyl 5,5,5-trichloropentyl ester
CID 215792
Tris(3,3-dichloropropyl) phosphate
CID 22022738
Tris(trichloropropyl)phosphate
CID 54493856
Tris(4-chlorobutyl) phosphate
CID 176453
Tris(1,3,3,3-tetrachloropropyl) phosphate
CID 170848259
1-Chloro-4-[4-chlorobutoxy(dichloromethyl)phosphoryl]oxybutane
CID 270845
Dimethyl 2,4,4,4-tetrachlorobutyl phosphate
CID 21453530
4,4,4-Trichlorobutyl dihydrogen phosphate
CID 22364178
Tris(2,4,4,4-tetrachlorobutyl) phosphate
CID 54170055

Frequently Asked Questions

What is the IUPAC name of chloro bis(4,4,4-trichlorobutyl) phosphate?
The IUPAC name of chloro bis(4,4,4-trichlorobutyl) phosphate (CID 87901610) is chloro bis(4,4,4-trichlorobutyl) phosphate.
What is the SMILES notation for chloro bis(4,4,4-trichlorobutyl) phosphate?
The canonical SMILES for chloro bis(4,4,4-trichlorobutyl) phosphate is O=P(OCl)(OCCCC(Cl)(Cl)Cl)OCCCC(Cl)(Cl)Cl.
What is the InChIKey of chloro bis(4,4,4-trichlorobutyl) phosphate?
The InChIKey is ZLQQEHIVBFACKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl7O4P/c9-7(10,11)3-1-5-17-20(16,19-15)18-6-2-4-8(12,13)14/h1-6H2.
What are the key properties of chloro bis(4,4,4-trichlorobutyl) phosphate?
chloro bis(4,4,4-trichlorobutyl) phosphate has a molecular weight of 451.33 g/mol, XLogP of 6.60, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloro bis(4,4,4-trichlorobutyl) phosphate is sourced from PubChem (CID 87901610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).