tris(2,3-dichloropropyl) phosphate

C9H15Cl6O4P — CID 6538

IUPACtris(2,3-dichloropropyl) phosphate
SMILESO=P(OCC(Cl)CCl)(OCC(Cl)CCl)OCC(Cl)CCl
InChIInChI=1S/C9H15Cl6O4P/c10-1-7(13)4-17-20(16,18-5-8(14)2-11)19-6-9(15)3-12/h7-9H,1-6H2
InChIKeyJZZBTMVTLBHJHL-UHFFFAOYSA-N
MW430.91 g/mol
LogP4.68
Rot. Bonds12

About tris(2,3-dichloropropyl) phosphate

tris(2,3-dichloropropyl) phosphate (PubChem CID 6538) has the molecular formula C9H15Cl6O4P and a molecular weight of 430.91 g/mol. Its IUPAC name is tris(2,3-dichloropropyl) phosphate.

Molecular Properties

Compound Nametris(2,3-dichloropropyl) phosphate
PubChem CID6538
Molecular FormulaC9H15Cl6O4P
Molecular Weight430.91 g/mol
Exact Mass427.88
IUPAC Nametris(2,3-dichloropropyl) phosphate
SMILESO=P(OCC(Cl)CCl)(OCC(Cl)CCl)OCC(Cl)CCl
InChIInChI=1S/C9H15Cl6O4P/c10-1-7(13)4-17-20(16,18-5-8(14)2-11)19-6-9(15)3-12/h7-9H,1-6H2
InChIKeyJZZBTMVTLBHJHL-UHFFFAOYSA-N
XLogP4.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 54.68
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(2,3-dichloropropyl) phosphate with MolForge

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

Launch Full Analysis

Related Compounds

Tris(1,3-dichloro-2-propyl) phosphate
CID 26177
Tris(2-chloropropyl) phosphate
CID 22522
1-Propanol, 3-chloro-, phosphate (3:1)
CID 14034
Bis(2-chloro-1-(chloromethyl)ethyl) 2,3-dichloropropyl phosphate
CID 50203
Chlorethoxyfos oxon
CID 107199
Bis(1,3-dichloro-2-propyl) phosphate
CID 188119
Tris(1,3-dichloropropyl)phosphate
CID 38388
Tris(2-chlorobutyl) phosphate
CID 3057168
Phosphoric acid hydrogen bis(2,3-dichloropropyl) ester
CID 19829553
Phosphoric acid hydrogen bis(1,3-dichloropropyl) ester
CID 20267719
2,2-Dichloroethenyl 2,3-dichloropropyl ethyl phosphate
CID 102975
Dipropan-2-yl 1,2,2,2-tetrachloroethyl phosphate
CID 199281

Frequently Asked Questions

What is the IUPAC name of tris(2,3-dichloropropyl) phosphate?
The IUPAC name of tris(2,3-dichloropropyl) phosphate (CID 6538) is tris(2,3-dichloropropyl) phosphate.
What is the SMILES notation for tris(2,3-dichloropropyl) phosphate?
The canonical SMILES for tris(2,3-dichloropropyl) phosphate is O=P(OCC(Cl)CCl)(OCC(Cl)CCl)OCC(Cl)CCl.
What is the InChIKey of tris(2,3-dichloropropyl) phosphate?
The InChIKey is JZZBTMVTLBHJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15Cl6O4P/c10-1-7(13)4-17-20(16,18-5-8(14)2-11)19-6-9(15)3-12/h7-9H,1-6H2.
What are the key properties of tris(2,3-dichloropropyl) phosphate?
tris(2,3-dichloropropyl) phosphate has a molecular weight of 430.91 g/mol, XLogP of 4.68, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,3-dichloropropyl) phosphate is sourced from PubChem (CID 6538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).