tris(1-chloroethyl) phosphate

C6H12Cl3O4P — CID 3015482

IUPACtris(1-chloroethyl) phosphate
SMILESCC(Cl)OP(=O)(OC(C)Cl)OC(C)Cl
InChIInChI=1S/C6H12Cl3O4P/c1-4(7)11-14(10,12-5(2)8)13-6(3)9/h4-6H,1-3H3
InChIKeyDMUDPMBKQJNINF-UHFFFAOYSA-N
MW285.49 g/mol
LogP3.90
Rot. Bonds6

About tris(1-chloroethyl) phosphate

tris(1-chloroethyl) phosphate (PubChem CID 3015482) has the molecular formula C6H12Cl3O4P and a molecular weight of 285.49 g/mol. Its IUPAC name is tris(1-chloroethyl) phosphate.

Molecular Properties

Compound Nametris(1-chloroethyl) phosphate
PubChem CID3015482
Molecular FormulaC6H12Cl3O4P
Molecular Weight285.49 g/mol
Exact Mass283.95
IUPAC Nametris(1-chloroethyl) phosphate
SMILESCC(Cl)OP(=O)(OC(C)Cl)OC(C)Cl
InChIInChI=1S/C6H12Cl3O4P/c1-4(7)11-14(10,12-5(2)8)13-6(3)9/h4-6H,1-3H3
InChIKeyDMUDPMBKQJNINF-UHFFFAOYSA-N
XLogP3.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.49
LogP ≤ 53.90
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-chloroethyl) 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(2-chloroethyl) phosphate
CID 8295
Tris(2-chloropropyl) phosphate
CID 22522
Diethyl (2-chloroethyl)phosphonate
CID 25250
Bis(2-chloroethyl) phosphate
CID 76438
Chlorethoxyfos oxon
CID 107199
Bis(2-chloroethyl) phosphite
CID 6336390
Phosphoric acid, 2-chlorovinyl diethyl ester
CID 6433173
Bis(2-chloroethyl) methylphosphonate
CID 5018110
Phosphoric acid hydrogen bis(2-chloropropyl) ester
CID 87987101
2-Chloroethenyl diethyl phosphate
CID 9396
Phosphoric acid, diethyl 2,2,2-trichloroethyl ester
CID 120324
Phosphoric acid, 2-chloroethyl 2,2-dichloroethenyl methyl ester
CID 165090

Frequently Asked Questions

What is the IUPAC name of tris(1-chloroethyl) phosphate?
The IUPAC name of tris(1-chloroethyl) phosphate (CID 3015482) is tris(1-chloroethyl) phosphate.
What is the SMILES notation for tris(1-chloroethyl) phosphate?
The canonical SMILES for tris(1-chloroethyl) phosphate is CC(Cl)OP(=O)(OC(C)Cl)OC(C)Cl.
What is the InChIKey of tris(1-chloroethyl) phosphate?
The InChIKey is DMUDPMBKQJNINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12Cl3O4P/c1-4(7)11-14(10,12-5(2)8)13-6(3)9/h4-6H,1-3H3.
What are the key properties of tris(1-chloroethyl) phosphate?
tris(1-chloroethyl) phosphate has a molecular weight of 285.49 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-chloroethyl) phosphate is sourced from PubChem (CID 3015482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).