1,1,1-trichloro-4-[chloro(4,4,4-trichlorobutoxy)phosphoryl]oxybutane

C8H12Cl7O3P — CID 87901609

IUPAC1,1,1-trichloro-4-[chloro(4,4,4-trichlorobutoxy)phosphoryl]oxybutane
SMILESO=P(Cl)(OCCCC(Cl)(Cl)Cl)OCCCC(Cl)(Cl)Cl
InChIInChI=1S/C8H12Cl7O3P/c9-7(10,11)3-1-5-17-19(15,16)18-6-2-4-8(12,13)14/h1-6H2
InChIKeyHPJCPSYPYUEEJE-UHFFFAOYSA-N
MW435.33 g/mol
LogP6.67
Rot. Bonds8

About 1,1,1-trichloro-4-[chloro(4,4,4-trichlorobutoxy)phosphoryl]oxybutane

1,1,1-trichloro-4-[chloro(4,4,4-trichlorobutoxy)phosphoryl]oxybutane (PubChem CID 87901609) has the molecular formula C8H12Cl7O3P and a molecular weight of 435.33 g/mol. Its IUPAC name is 1,1,1-trichloro-4-[chloro(4,4,4-trichlorobutoxy)phosphoryl]oxybutane.

Molecular Properties

Compound Name1,1,1-trichloro-4-[chloro(4,4,4-trichlorobutoxy)phosphoryl]oxybutane
PubChem CID87901609
Molecular FormulaC8H12Cl7O3P
Molecular Weight435.33 g/mol
Exact Mass431.83
IUPAC Name1,1,1-trichloro-4-[chloro(4,4,4-trichlorobutoxy)phosphoryl]oxybutane
SMILESO=P(Cl)(OCCCC(Cl)(Cl)Cl)OCCCC(Cl)(Cl)Cl
InChIInChI=1S/C8H12Cl7O3P/c9-7(10,11)3-1-5-17-19(15,16)18-6-2-4-8(12,13)14/h1-6H2
InChIKeyHPJCPSYPYUEEJE-UHFFFAOYSA-N
XLogP6.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.33
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Bis(5,5,5-trichloropentyl) methylphosphonate
CID 120331
Tris(trichloropropyl)phosphate
CID 54493856
1-Chloro-4-[4-chlorobutoxy(dichloromethyl)phosphoryl]oxybutane
CID 270845
1-Chloro-4-[methoxy(trichloromethyl)phosphoryl]oxybutane
CID 270850
4,4,4-Trichlorobutyl dihydrogen phosphate
CID 22364178
Tris(2,4,4,4-tetrachlorobutyl) phosphate
CID 54170055
Bis(2,4-dichlorobutoxy)-oxophosphanium
CID 56998609
Oxo-bis(3,3,3-trichloropropoxy)phosphanium
CID 57140959
Oxo-bis(2,4,4-trichlorobutoxy)phosphanium
CID 57321618
Bis(3,4-dichlorobutoxy)-oxophosphanium
CID 87665958
Chloro bis(4,4,4-trichlorobutyl) phosphate
CID 87901610
Tris(1,4,4,4-tetrachlorobutyl) phosphate
CID 88821754

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trichloro-4-[chloro(4,4,4-trichlorobutoxy)phosphoryl]oxybutane?
The IUPAC name of 1,1,1-trichloro-4-[chloro(4,4,4-trichlorobutoxy)phosphoryl]oxybutane (CID 87901609) is 1,1,1-trichloro-4-[chloro(4,4,4-trichlorobutoxy)phosphoryl]oxybutane.
What is the SMILES notation for 1,1,1-trichloro-4-[chloro(4,4,4-trichlorobutoxy)phosphoryl]oxybutane?
The canonical SMILES for 1,1,1-trichloro-4-[chloro(4,4,4-trichlorobutoxy)phosphoryl]oxybutane is O=P(Cl)(OCCCC(Cl)(Cl)Cl)OCCCC(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichloro-4-[chloro(4,4,4-trichlorobutoxy)phosphoryl]oxybutane?
The InChIKey is HPJCPSYPYUEEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl7O3P/c9-7(10,11)3-1-5-17-19(15,16)18-6-2-4-8(12,13)14/h1-6H2.
What are the key properties of 1,1,1-trichloro-4-[chloro(4,4,4-trichlorobutoxy)phosphoryl]oxybutane?
1,1,1-trichloro-4-[chloro(4,4,4-trichlorobutoxy)phosphoryl]oxybutane has a molecular weight of 435.33 g/mol, XLogP of 6.67, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloro-4-[chloro(4,4,4-trichlorobutoxy)phosphoryl]oxybutane is sourced from PubChem (CID 87901609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).