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

C12H15Cl12O4P — CID 54170055

IUPACtris(2,4,4,4-tetrachlorobutyl) phosphate
SMILESO=P(OCC(Cl)CC(Cl)(Cl)Cl)(OCC(Cl)CC(Cl)(Cl)Cl)OCC(Cl)CC(Cl)(Cl)Cl
InChIInChI=1S/C12H15Cl12O4P/c13-7(1-10(16,17)18)4-26-29(25,27-5-8(14)2-11(19,20)21)28-6-9(15)3-12(22,23)24/h7-9H,1-6H2
InChIKeyOUJKADOPVGEPOI-UHFFFAOYSA-N
MW679.66 g/mol
LogP9.25
Rot. Bonds12

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

tris(2,4,4,4-tetrachlorobutyl) phosphate (PubChem CID 54170055) has the molecular formula C12H15Cl12O4P and a molecular weight of 679.66 g/mol. Its IUPAC name is tris(2,4,4,4-tetrachlorobutyl) phosphate.

Molecular Properties

Compound Nametris(2,4,4,4-tetrachlorobutyl) phosphate
PubChem CID54170055
Molecular FormulaC12H15Cl12O4P
Molecular Weight679.66 g/mol
Exact Mass673.70
IUPAC Nametris(2,4,4,4-tetrachlorobutyl) phosphate
SMILESO=P(OCC(Cl)CC(Cl)(Cl)Cl)(OCC(Cl)CC(Cl)(Cl)Cl)OCC(Cl)CC(Cl)(Cl)Cl
InChIInChI=1S/C12H15Cl12O4P/c13-7(1-10(16,17)18)4-26-29(25,27-5-8(14)2-11(19,20)21)28-6-9(15)3-12(22,23)24/h7-9H,1-6H2
InChIKeyOUJKADOPVGEPOI-UHFFFAOYSA-N
XLogP9.25
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 ≤ 59.25
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'}

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Related Compounds

Tris(2,3-dichloropropyl) phosphate
CID 6538
Tris(1,3-dichloropropyl)phosphate
CID 38388
Tris(3,3-dichloropropyl) phosphate
CID 22022738
Tris(trichloropropyl)phosphate
CID 54493856
Tris(dichloropropyl) phosphate
CID 33553
Tris(4-chlorobutyl) phosphate
CID 176453
Tris(2,2,3,3-tetrachloropropyl) phosphate
CID 154130595
Tris(1,3,3,3-tetrachloropropyl) phosphate
CID 170848259
1-Chloro-4-[4-chlorobutoxy(dichloromethyl)phosphoryl]oxybutane
CID 270845
Bis(2,4,4,4-tetrachlorobutyl) hydrogen phosphite
CID 20335312
Tris(2,4,4,4-tetrachlorobutyl) phosphite
CID 20556583
Tris(1,4,4,4-tetrachlorobutyl) phosphite
CID 20556584

Frequently Asked Questions

What is the IUPAC name of tris(2,4,4,4-tetrachlorobutyl) phosphate?
The IUPAC name of tris(2,4,4,4-tetrachlorobutyl) phosphate (CID 54170055) is tris(2,4,4,4-tetrachlorobutyl) phosphate.
What is the SMILES notation for tris(2,4,4,4-tetrachlorobutyl) phosphate?
The canonical SMILES for tris(2,4,4,4-tetrachlorobutyl) phosphate is O=P(OCC(Cl)CC(Cl)(Cl)Cl)(OCC(Cl)CC(Cl)(Cl)Cl)OCC(Cl)CC(Cl)(Cl)Cl.
What is the InChIKey of tris(2,4,4,4-tetrachlorobutyl) phosphate?
The InChIKey is OUJKADOPVGEPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl12O4P/c13-7(1-10(16,17)18)4-26-29(25,27-5-8(14)2-11(19,20)21)28-6-9(15)3-12(22,23)24/h7-9H,1-6H2.
What are the key properties of tris(2,4,4,4-tetrachlorobutyl) phosphate?
tris(2,4,4,4-tetrachlorobutyl) phosphate has a molecular weight of 679.66 g/mol, XLogP of 9.25, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,4,4,4-tetrachlorobutyl) phosphate is sourced from PubChem (CID 54170055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).