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

C8H13Cl6O4P — CID 88821763

IUPACbis(4,4,4-trichlorobutyl) hydrogen phosphate
SMILESO=P(O)(OCCCC(Cl)(Cl)Cl)OCCCC(Cl)(Cl)Cl
InChIInChI=1S/C8H13Cl6O4P/c9-7(10,11)3-1-5-17-19(15,16)18-6-2-4-8(12,13)14/h1-6H2,(H,15,16)
InChIKeyUUNJUWJOKMQQBL-UHFFFAOYSA-N
MW416.88 g/mol
LogP5.42
Rot. Bonds8

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

bis(4,4,4-trichlorobutyl) hydrogen phosphate (PubChem CID 88821763) has the molecular formula C8H13Cl6O4P and a molecular weight of 416.88 g/mol. Its IUPAC name is bis(4,4,4-trichlorobutyl) hydrogen phosphate.

Molecular Properties

Compound Namebis(4,4,4-trichlorobutyl) hydrogen phosphate
PubChem CID88821763
Molecular FormulaC8H13Cl6O4P
Molecular Weight416.88 g/mol
Exact Mass413.87
IUPAC Namebis(4,4,4-trichlorobutyl) hydrogen phosphate
SMILESO=P(O)(OCCCC(Cl)(Cl)Cl)OCCCC(Cl)(Cl)Cl
InChIInChI=1S/C8H13Cl6O4P/c9-7(10,11)3-1-5-17-19(15,16)18-6-2-4-8(12,13)14/h1-6H2,(H,15,16)
InChIKeyUUNJUWJOKMQQBL-UHFFFAOYSA-N
XLogP5.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.88
LogP ≤ 55.42
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of bis(4,4,4-trichlorobutyl) hydrogen phosphate?
The IUPAC name of bis(4,4,4-trichlorobutyl) hydrogen phosphate (CID 88821763) is bis(4,4,4-trichlorobutyl) hydrogen phosphate.
What is the SMILES notation for bis(4,4,4-trichlorobutyl) hydrogen phosphate?
The canonical SMILES for bis(4,4,4-trichlorobutyl) hydrogen phosphate is O=P(O)(OCCCC(Cl)(Cl)Cl)OCCCC(Cl)(Cl)Cl.
What is the InChIKey of bis(4,4,4-trichlorobutyl) hydrogen phosphate?
The InChIKey is UUNJUWJOKMQQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13Cl6O4P/c9-7(10,11)3-1-5-17-19(15,16)18-6-2-4-8(12,13)14/h1-6H2,(H,15,16).
What are the key properties of bis(4,4,4-trichlorobutyl) hydrogen phosphate?
bis(4,4,4-trichlorobutyl) hydrogen phosphate has a molecular weight of 416.88 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4,4,4-trichlorobutyl) hydrogen phosphate is sourced from PubChem (CID 88821763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).