tris(1,4,4,4-tetrachlorobutyl) phosphate

C12H15Cl12O4P — CID 88821754

IUPACtris(1,4,4,4-tetrachlorobutyl) phosphate
SMILESO=P(OC(Cl)CCC(Cl)(Cl)Cl)(OC(Cl)CCC(Cl)(Cl)Cl)OC(Cl)CCC(Cl)(Cl)Cl
InChIInChI=1S/C12H15Cl12O4P/c13-7(1-4-10(16,17)18)26-29(25,27-8(14)2-5-11(19,20)21)28-9(15)3-6-12(22,23)24/h7-9H,1-6H2
InChIKeyBDCLMFLPYPXIOR-UHFFFAOYSA-N
MW679.66 g/mol
LogP10.29
Rot. Bonds12

About tris(1,4,4,4-tetrachlorobutyl) phosphate

tris(1,4,4,4-tetrachlorobutyl) phosphate (PubChem CID 88821754) has the molecular formula C12H15Cl12O4P and a molecular weight of 679.66 g/mol. Its IUPAC name is tris(1,4,4,4-tetrachlorobutyl) phosphate.

Molecular Properties

Compound Nametris(1,4,4,4-tetrachlorobutyl) phosphate
PubChem CID88821754
Molecular FormulaC12H15Cl12O4P
Molecular Weight679.66 g/mol
Exact Mass673.70
IUPAC Nametris(1,4,4,4-tetrachlorobutyl) phosphate
SMILESO=P(OC(Cl)CCC(Cl)(Cl)Cl)(OC(Cl)CCC(Cl)(Cl)Cl)OC(Cl)CCC(Cl)(Cl)Cl
InChIInChI=1S/C12H15Cl12O4P/c13-7(1-4-10(16,17)18)26-29(25,27-8(14)2-5-11(19,20)21)28-9(15)3-6-12(22,23)24/h7-9H,1-6H2
InChIKeyBDCLMFLPYPXIOR-UHFFFAOYSA-N
XLogP10.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.66
LogP ≤ 510.29
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'}

Analyze tris(1,4,4,4-tetrachlorobutyl) phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tris(1,4,4,4-tetrachlorobutyl) phosphate?
The IUPAC name of tris(1,4,4,4-tetrachlorobutyl) phosphate (CID 88821754) is tris(1,4,4,4-tetrachlorobutyl) phosphate.
What is the SMILES notation for tris(1,4,4,4-tetrachlorobutyl) phosphate?
The canonical SMILES for tris(1,4,4,4-tetrachlorobutyl) phosphate is O=P(OC(Cl)CCC(Cl)(Cl)Cl)(OC(Cl)CCC(Cl)(Cl)Cl)OC(Cl)CCC(Cl)(Cl)Cl.
What is the InChIKey of tris(1,4,4,4-tetrachlorobutyl) phosphate?
The InChIKey is BDCLMFLPYPXIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl12O4P/c13-7(1-4-10(16,17)18)26-29(25,27-8(14)2-5-11(19,20)21)28-9(15)3-6-12(22,23)24/h7-9H,1-6H2.
What are the key properties of tris(1,4,4,4-tetrachlorobutyl) phosphate?
tris(1,4,4,4-tetrachlorobutyl) phosphate has a molecular weight of 679.66 g/mol, XLogP of 10.29, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1,4,4,4-tetrachlorobutyl) phosphate is sourced from PubChem (CID 88821754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).