1,1-dichloroethyl dimethyl phosphate

C4H9Cl2O4P — CID 87919827

IUPAC1,1-dichloroethyl dimethyl phosphate
SMILESCOP(=O)(OC)OC(C)(Cl)Cl
InChIInChI=1S/C4H9Cl2O4P/c1-4(5,6)10-11(7,8-2)9-3/h1-3H3
InChIKeyAVQDUVMTSXDVHE-UHFFFAOYSA-N
MW222.99 g/mol
LogP2.56
Rot. Bonds4

About 1,1-dichloroethyl dimethyl phosphate

1,1-dichloroethyl dimethyl phosphate (PubChem CID 87919827) has the molecular formula C4H9Cl2O4P and a molecular weight of 222.99 g/mol. Its IUPAC name is 1,1-dichloroethyl dimethyl phosphate.

Molecular Properties

Compound Name1,1-dichloroethyl dimethyl phosphate
PubChem CID87919827
Molecular FormulaC4H9Cl2O4P
Molecular Weight222.99 g/mol
Exact Mass221.96
IUPAC Name1,1-dichloroethyl dimethyl phosphate
SMILESCOP(=O)(OC)OC(C)(Cl)Cl
InChIInChI=1S/C4H9Cl2O4P/c1-4(5,6)10-11(7,8-2)9-3/h1-3H3
InChIKeyAVQDUVMTSXDVHE-UHFFFAOYSA-N
XLogP2.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.99
LogP ≤ 52.56
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-dichloroethyl dimethyl 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 1,1-dichloroethyl dimethyl phosphate?
The IUPAC name of 1,1-dichloroethyl dimethyl phosphate (CID 87919827) is 1,1-dichloroethyl dimethyl phosphate.
What is the SMILES notation for 1,1-dichloroethyl dimethyl phosphate?
The canonical SMILES for 1,1-dichloroethyl dimethyl phosphate is COP(=O)(OC)OC(C)(Cl)Cl.
What is the InChIKey of 1,1-dichloroethyl dimethyl phosphate?
The InChIKey is AVQDUVMTSXDVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9Cl2O4P/c1-4(5,6)10-11(7,8-2)9-3/h1-3H3.
What are the key properties of 1,1-dichloroethyl dimethyl phosphate?
1,1-dichloroethyl dimethyl phosphate has a molecular weight of 222.99 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloroethyl dimethyl phosphate is sourced from PubChem (CID 87919827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).