tris(1-chloropropan-2-yl) phosphate

C9H18Cl3O4P — CID 26176

IUPACtris(1-chloropropan-2-yl) phosphate
SMILESCC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl
InChIInChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3
InChIKeyKVMPUXDNESXNOH-UHFFFAOYSA-N
MW327.57 g/mol
LogP4.03
Rot. Bonds9

About tris(1-chloropropan-2-yl) phosphate

tris(1-chloropropan-2-yl) phosphate (PubChem CID 26176) has the molecular formula C9H18Cl3O4P and a molecular weight of 327.57 g/mol. Its IUPAC name is tris(1-chloropropan-2-yl) phosphate.

Molecular Properties

Compound Nametris(1-chloropropan-2-yl) phosphate
PubChem CID26176
Molecular FormulaC9H18Cl3O4P
Molecular Weight327.57 g/mol
Exact Mass326.00
IUPAC Nametris(1-chloropropan-2-yl) phosphate
SMILESCC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl
InChIInChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3
InChIKeyKVMPUXDNESXNOH-UHFFFAOYSA-N
XLogP4.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.57
LogP ≤ 54.03
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-chloropropan-2-yl) 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-chloropropan-2-yl) phosphate?
The IUPAC name of tris(1-chloropropan-2-yl) phosphate (CID 26176) is tris(1-chloropropan-2-yl) phosphate.
What is the SMILES notation for tris(1-chloropropan-2-yl) phosphate?
The canonical SMILES for tris(1-chloropropan-2-yl) phosphate is CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl.
What is the InChIKey of tris(1-chloropropan-2-yl) phosphate?
The InChIKey is KVMPUXDNESXNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3.
What are the key properties of tris(1-chloropropan-2-yl) phosphate?
tris(1-chloropropan-2-yl) phosphate has a molecular weight of 327.57 g/mol, XLogP of 4.03, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-chloropropan-2-yl) phosphate is sourced from PubChem (CID 26176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).