tris(2-chlorobutyl) phosphate

C12H24Cl3O4P — CID 3057168

IUPACtris(2-chlorobutyl) phosphate
SMILESCCC(Cl)COP(=O)(OCC(Cl)CC)OCC(Cl)CC
InChIInChI=1S/C12H24Cl3O4P/c1-4-10(13)7-17-20(16,18-8-11(14)5-2)19-9-12(15)6-3/h10-12H,4-9H2,1-3H3
InChIKeyOPNBSZMPKHLHPV-UHFFFAOYSA-N
MW369.65 g/mol
LogP5.20
Rot. Bonds12

About tris(2-chlorobutyl) phosphate

tris(2-chlorobutyl) phosphate (PubChem CID 3057168) has the molecular formula C12H24Cl3O4P and a molecular weight of 369.65 g/mol. Its IUPAC name is tris(2-chlorobutyl) phosphate.

Molecular Properties

Compound Nametris(2-chlorobutyl) phosphate
PubChem CID3057168
Molecular FormulaC12H24Cl3O4P
Molecular Weight369.65 g/mol
Exact Mass368.05
IUPAC Nametris(2-chlorobutyl) phosphate
SMILESCCC(Cl)COP(=O)(OCC(Cl)CC)OCC(Cl)CC
InChIInChI=1S/C12H24Cl3O4P/c1-4-10(13)7-17-20(16,18-8-11(14)5-2)19-9-12(15)6-3/h10-12H,4-9H2,1-3H3
InChIKeyOPNBSZMPKHLHPV-UHFFFAOYSA-N
XLogP5.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.65
LogP ≤ 55.20
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-chlorobutyl) 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(2-chlorobutyl) phosphate?
The IUPAC name of tris(2-chlorobutyl) phosphate (CID 3057168) is tris(2-chlorobutyl) phosphate.
What is the SMILES notation for tris(2-chlorobutyl) phosphate?
The canonical SMILES for tris(2-chlorobutyl) phosphate is CCC(Cl)COP(=O)(OCC(Cl)CC)OCC(Cl)CC.
What is the InChIKey of tris(2-chlorobutyl) phosphate?
The InChIKey is OPNBSZMPKHLHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24Cl3O4P/c1-4-10(13)7-17-20(16,18-8-11(14)5-2)19-9-12(15)6-3/h10-12H,4-9H2,1-3H3.
What are the key properties of tris(2-chlorobutyl) phosphate?
tris(2-chlorobutyl) phosphate has a molecular weight of 369.65 g/mol, XLogP of 5.20, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-chlorobutyl) phosphate is sourced from PubChem (CID 3057168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).