1,1,2-trichloro-1-diethoxyphosphoryl-2-ethoxyethane

C8H16Cl3O4P — CID 146015027

IUPAC1,1,2-trichloro-1-diethoxyphosphoryl-2-ethoxyethane
SMILESCCOC(Cl)C(Cl)(Cl)P(=O)(OCC)OCC
InChIInChI=1S/C8H16Cl3O4P/c1-4-13-7(9)8(10,11)16(12,14-5-2)15-6-3/h7H,4-6H2,1-3H3
InChIKeyYZFCGKXQCGXITB-UHFFFAOYSA-N
MW313.55 g/mol
LogP3.99
Rot. Bonds8

About 1,1,2-trichloro-1-diethoxyphosphoryl-2-ethoxyethane

1,1,2-trichloro-1-diethoxyphosphoryl-2-ethoxyethane (PubChem CID 146015027) has the molecular formula C8H16Cl3O4P and a molecular weight of 313.55 g/mol. Its IUPAC name is 1,1,2-trichloro-1-diethoxyphosphoryl-2-ethoxyethane.

Molecular Properties

Compound Name1,1,2-trichloro-1-diethoxyphosphoryl-2-ethoxyethane
PubChem CID146015027
Molecular FormulaC8H16Cl3O4P
Molecular Weight313.55 g/mol
Exact Mass311.99
IUPAC Name1,1,2-trichloro-1-diethoxyphosphoryl-2-ethoxyethane
SMILESCCOC(Cl)C(Cl)(Cl)P(=O)(OCC)OCC
InChIInChI=1S/C8H16Cl3O4P/c1-4-13-7(9)8(10,11)16(12,14-5-2)15-6-3/h7H,4-6H2,1-3H3
InChIKeyYZFCGKXQCGXITB-UHFFFAOYSA-N
XLogP3.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.55
LogP ≤ 53.99
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 1,1,2-trichloro-1-diethoxyphosphoryl-2-ethoxyethane 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 1,1,2-trichloro-1-diethoxyphosphoryl-2-ethoxyethane?
The IUPAC name of 1,1,2-trichloro-1-diethoxyphosphoryl-2-ethoxyethane (CID 146015027) is 1,1,2-trichloro-1-diethoxyphosphoryl-2-ethoxyethane.
What is the SMILES notation for 1,1,2-trichloro-1-diethoxyphosphoryl-2-ethoxyethane?
The canonical SMILES for 1,1,2-trichloro-1-diethoxyphosphoryl-2-ethoxyethane is CCOC(Cl)C(Cl)(Cl)P(=O)(OCC)OCC.
What is the InChIKey of 1,1,2-trichloro-1-diethoxyphosphoryl-2-ethoxyethane?
The InChIKey is YZFCGKXQCGXITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16Cl3O4P/c1-4-13-7(9)8(10,11)16(12,14-5-2)15-6-3/h7H,4-6H2,1-3H3.
What are the key properties of 1,1,2-trichloro-1-diethoxyphosphoryl-2-ethoxyethane?
1,1,2-trichloro-1-diethoxyphosphoryl-2-ethoxyethane has a molecular weight of 313.55 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trichloro-1-diethoxyphosphoryl-2-ethoxyethane is sourced from PubChem (CID 146015027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).