(1,2-dibromo-2,2-dichloroethyl) dimethyl phosphate

C8H14Br4Cl4O8P2 — CID 23447083

IUPAC(1,2-dibromo-2,2-dichloroethyl) dimethyl phosphate
SMILESCOP(=O)(OC)OC(Br)C(Cl)(Cl)Br.COP(=O)(OC)OC(Br)C(Cl)(Cl)Br
InChIInChI=1S/2C4H7Br2Cl2O4P/c2*1-10-13(9,11-2)12-3(5)4(6,7)8/h2*3H,1-2H3
InChIKeyFZBGLSZGTYEWKH-UHFFFAOYSA-N
MW761.57 g/mol
LogP7.30
Rot. Bonds10

About (1,2-dibromo-2,2-dichloroethyl) dimethyl phosphate

(1,2-dibromo-2,2-dichloroethyl) dimethyl phosphate (PubChem CID 23447083) has the molecular formula C8H14Br4Cl4O8P2 and a molecular weight of 761.57 g/mol. Its IUPAC name is (1,2-dibromo-2,2-dichloroethyl) dimethyl phosphate.

Molecular Properties

Compound Name(1,2-dibromo-2,2-dichloroethyl) dimethyl phosphate
PubChem CID23447083
Molecular FormulaC8H14Br4Cl4O8P2
Molecular Weight761.57 g/mol
Exact Mass755.57
IUPAC Name(1,2-dibromo-2,2-dichloroethyl) dimethyl phosphate
SMILESCOP(=O)(OC)OC(Br)C(Cl)(Cl)Br.COP(=O)(OC)OC(Br)C(Cl)(Cl)Br
InChIInChI=1S/2C4H7Br2Cl2O4P/c2*1-10-13(9,11-2)12-3(5)4(6,7)8/h2*3H,1-2H3
InChIKeyFZBGLSZGTYEWKH-UHFFFAOYSA-N
XLogP7.30
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.57
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (1,2-dibromo-2,2-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 (1,2-dibromo-2,2-dichloroethyl) dimethyl phosphate?
The IUPAC name of (1,2-dibromo-2,2-dichloroethyl) dimethyl phosphate (CID 23447083) is (1,2-dibromo-2,2-dichloroethyl) dimethyl phosphate.
What is the SMILES notation for (1,2-dibromo-2,2-dichloroethyl) dimethyl phosphate?
The canonical SMILES for (1,2-dibromo-2,2-dichloroethyl) dimethyl phosphate is COP(=O)(OC)OC(Br)C(Cl)(Cl)Br.COP(=O)(OC)OC(Br)C(Cl)(Cl)Br.
What is the InChIKey of (1,2-dibromo-2,2-dichloroethyl) dimethyl phosphate?
The InChIKey is FZBGLSZGTYEWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H7Br2Cl2O4P/c2*1-10-13(9,11-2)12-3(5)4(6,7)8/h2*3H,1-2H3.
What are the key properties of (1,2-dibromo-2,2-dichloroethyl) dimethyl phosphate?
(1,2-dibromo-2,2-dichloroethyl) dimethyl phosphate has a molecular weight of 761.57 g/mol, XLogP of 7.30, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-dibromo-2,2-dichloroethyl) dimethyl phosphate is sourced from PubChem (CID 23447083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).