dimethyl 2,4,4,4-tetrachlorobutyl phosphate

C6H11Cl4O4P — CID 21453530

IUPACdimethyl 2,4,4,4-tetrachlorobutyl phosphate
SMILESCOP(=O)(OC)OCC(Cl)CC(Cl)(Cl)Cl
InChIInChI=1S/C6H11Cl4O4P/c1-12-15(11,13-2)14-4-5(7)3-6(8,9)10/h5H,3-4H2,1-2H3
InChIKeyZAKKRKHZLKEUGC-UHFFFAOYSA-N
MW319.94 g/mol
LogP3.77
Rot. Bonds6

About dimethyl 2,4,4,4-tetrachlorobutyl phosphate

dimethyl 2,4,4,4-tetrachlorobutyl phosphate (PubChem CID 21453530) has the molecular formula C6H11Cl4O4P and a molecular weight of 319.94 g/mol. Its IUPAC name is dimethyl 2,4,4,4-tetrachlorobutyl phosphate.

Molecular Properties

Compound Namedimethyl 2,4,4,4-tetrachlorobutyl phosphate
PubChem CID21453530
Molecular FormulaC6H11Cl4O4P
Molecular Weight319.94 g/mol
Exact Mass317.91
IUPAC Namedimethyl 2,4,4,4-tetrachlorobutyl phosphate
SMILESCOP(=O)(OC)OCC(Cl)CC(Cl)(Cl)Cl
InChIInChI=1S/C6H11Cl4O4P/c1-12-15(11,13-2)14-4-5(7)3-6(8,9)10/h5H,3-4H2,1-2H3
InChIKeyZAKKRKHZLKEUGC-UHFFFAOYSA-N
XLogP3.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.94
LogP ≤ 53.77
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'}

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Related Compounds

Chlorethoxyfos oxon
CID 107199
Tris(2-chlorobutyl) phosphate
CID 3057168
2,2-Dichloroethenyl 2,3-dichloropropyl ethyl phosphate
CID 102975
1,2-Dichloropropyl (3,3-dichloropropyl) hydrogen phosphate
CID 175685352
2,3-Dichloropropyl (3,3-dichloropropyl) hydrogen phosphate
CID 175685877
1,2-Dichloropropyl (2,3-dichloropropyl) hydrogen phosphate
CID 175686378
2-Dichloroethyl phosphate
CID 21477394
2,2-Dichloroethyl dimethyl phosphate
CID 15148255
Tris(3,3-dichloropropyl) phosphate
CID 22022738
Tris(dichloropropyl) phosphate
CID 33553
1-Chloroethyl bis(2,2,2-trichloroethyl) phosphate
CID 11676184
1-Chlorobutyl dichlorophosphate
CID 14591284

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,4,4,4-tetrachlorobutyl phosphate?
The IUPAC name of dimethyl 2,4,4,4-tetrachlorobutyl phosphate (CID 21453530) is dimethyl 2,4,4,4-tetrachlorobutyl phosphate.
What is the SMILES notation for dimethyl 2,4,4,4-tetrachlorobutyl phosphate?
The canonical SMILES for dimethyl 2,4,4,4-tetrachlorobutyl phosphate is COP(=O)(OC)OCC(Cl)CC(Cl)(Cl)Cl.
What is the InChIKey of dimethyl 2,4,4,4-tetrachlorobutyl phosphate?
The InChIKey is ZAKKRKHZLKEUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11Cl4O4P/c1-12-15(11,13-2)14-4-5(7)3-6(8,9)10/h5H,3-4H2,1-2H3.
What are the key properties of dimethyl 2,4,4,4-tetrachlorobutyl phosphate?
dimethyl 2,4,4,4-tetrachlorobutyl phosphate has a molecular weight of 319.94 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,4,4,4-tetrachlorobutyl phosphate is sourced from PubChem (CID 21453530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).