dimethyl 1,4,4,4-tetrachlorobutyl phosphate

C6H11Cl4O4P — CID 88821875

IUPACdimethyl 1,4,4,4-tetrachlorobutyl phosphate
SMILESCOP(=O)(OC)OC(Cl)CCC(Cl)(Cl)Cl
InChIInChI=1S/C6H11Cl4O4P/c1-12-15(11,13-2)14-5(7)3-4-6(8,9)10/h5H,3-4H2,1-2H3
InChIKeyOHLJATIWUNOWEL-UHFFFAOYSA-N
MW319.94 g/mol
LogP4.12
Rot. Bonds6

About dimethyl 1,4,4,4-tetrachlorobutyl phosphate

dimethyl 1,4,4,4-tetrachlorobutyl phosphate (PubChem CID 88821875) has the molecular formula C6H11Cl4O4P and a molecular weight of 319.94 g/mol. Its IUPAC name is dimethyl 1,4,4,4-tetrachlorobutyl phosphate.

Molecular Properties

Compound Namedimethyl 1,4,4,4-tetrachlorobutyl phosphate
PubChem CID88821875
Molecular FormulaC6H11Cl4O4P
Molecular Weight319.94 g/mol
Exact Mass317.91
IUPAC Namedimethyl 1,4,4,4-tetrachlorobutyl phosphate
SMILESCOP(=O)(OC)OC(Cl)CCC(Cl)(Cl)Cl
InChIInChI=1S/C6H11Cl4O4P/c1-12-15(11,13-2)14-5(7)3-4-6(8,9)10/h5H,3-4H2,1-2H3
InChIKeyOHLJATIWUNOWEL-UHFFFAOYSA-N
XLogP4.12
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 ≤ 54.12
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 1,4,4,4-tetrachlorobutyl phosphate?
The IUPAC name of dimethyl 1,4,4,4-tetrachlorobutyl phosphate (CID 88821875) is dimethyl 1,4,4,4-tetrachlorobutyl phosphate.
What is the SMILES notation for dimethyl 1,4,4,4-tetrachlorobutyl phosphate?
The canonical SMILES for dimethyl 1,4,4,4-tetrachlorobutyl phosphate is COP(=O)(OC)OC(Cl)CCC(Cl)(Cl)Cl.
What is the InChIKey of dimethyl 1,4,4,4-tetrachlorobutyl phosphate?
The InChIKey is OHLJATIWUNOWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11Cl4O4P/c1-12-15(11,13-2)14-5(7)3-4-6(8,9)10/h5H,3-4H2,1-2H3.
What are the key properties of dimethyl 1,4,4,4-tetrachlorobutyl phosphate?
dimethyl 1,4,4,4-tetrachlorobutyl phosphate has a molecular weight of 319.94 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,4,4,4-tetrachlorobutyl phosphate is sourced from PubChem (CID 88821875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).