tris(2,4,4,4-tetrachlorobutyl) phosphite

C12H15Cl12O3P — CID 20556583

IUPACtris(2,4,4,4-tetrachlorobutyl) phosphite
SMILESClC(COP(OCC(Cl)CC(Cl)(Cl)Cl)OCC(Cl)CC(Cl)(Cl)Cl)CC(Cl)(Cl)Cl
InChIInChI=1S/C12H15Cl12O3P/c13-7(1-10(16,17)18)4-25-28(26-5-8(14)2-11(19,20)21)27-6-9(15)3-12(22,23)24/h7-9H,1-6H2
InChIKeyNSBGVSIYLKEGHM-UHFFFAOYSA-N
MW663.66 g/mol
LogP9.37
Rot. Bonds12

About tris(2,4,4,4-tetrachlorobutyl) phosphite

tris(2,4,4,4-tetrachlorobutyl) phosphite (PubChem CID 20556583) has the molecular formula C12H15Cl12O3P and a molecular weight of 663.66 g/mol. Its IUPAC name is tris(2,4,4,4-tetrachlorobutyl) phosphite.

Molecular Properties

Compound Nametris(2,4,4,4-tetrachlorobutyl) phosphite
PubChem CID20556583
Molecular FormulaC12H15Cl12O3P
Molecular Weight663.66 g/mol
Exact Mass657.70
IUPAC Nametris(2,4,4,4-tetrachlorobutyl) phosphite
SMILESClC(COP(OCC(Cl)CC(Cl)(Cl)Cl)OCC(Cl)CC(Cl)(Cl)Cl)CC(Cl)(Cl)Cl
InChIInChI=1S/C12H15Cl12O3P/c13-7(1-10(16,17)18)4-25-28(26-5-8(14)2-11(19,20)21)27-6-9(15)3-12(22,23)24/h7-9H,1-6H2
InChIKeyNSBGVSIYLKEGHM-UHFFFAOYSA-N
XLogP9.37
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.66
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tris(2,4,4,4-tetrachlorobutyl) phosphite 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(2,4,4,4-tetrachlorobutyl) phosphite?
The IUPAC name of tris(2,4,4,4-tetrachlorobutyl) phosphite (CID 20556583) is tris(2,4,4,4-tetrachlorobutyl) phosphite.
What is the SMILES notation for tris(2,4,4,4-tetrachlorobutyl) phosphite?
The canonical SMILES for tris(2,4,4,4-tetrachlorobutyl) phosphite is ClC(COP(OCC(Cl)CC(Cl)(Cl)Cl)OCC(Cl)CC(Cl)(Cl)Cl)CC(Cl)(Cl)Cl.
What is the InChIKey of tris(2,4,4,4-tetrachlorobutyl) phosphite?
The InChIKey is NSBGVSIYLKEGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl12O3P/c13-7(1-10(16,17)18)4-25-28(26-5-8(14)2-11(19,20)21)27-6-9(15)3-12(22,23)24/h7-9H,1-6H2.
What are the key properties of tris(2,4,4,4-tetrachlorobutyl) phosphite?
tris(2,4,4,4-tetrachlorobutyl) phosphite has a molecular weight of 663.66 g/mol, XLogP of 9.37, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,4,4,4-tetrachlorobutyl) phosphite is sourced from PubChem (CID 20556583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).