bis(2-chloropropyl) 2,3-dichloropropyl phosphate

C9H17Cl4O4P — CID 141096143

IUPACbis(2-chloropropyl) 2,3-dichloropropyl phosphate
SMILESCC(Cl)COP(=O)(OCC(C)Cl)OCC(Cl)CCl
InChIInChI=1S/C9H17Cl4O4P/c1-7(11)4-15-18(14,16-5-8(2)12)17-6-9(13)3-10/h7-9H,3-6H2,1-2H3
InChIKeyZAESONZRXMUHKP-UHFFFAOYSA-N
MW362.02 g/mol
LogP4.25
Rot. Bonds10

About bis(2-chloropropyl) 2,3-dichloropropyl phosphate

bis(2-chloropropyl) 2,3-dichloropropyl phosphate (PubChem CID 141096143) has the molecular formula C9H17Cl4O4P and a molecular weight of 362.02 g/mol. Its IUPAC name is bis(2-chloropropyl) 2,3-dichloropropyl phosphate.

Molecular Properties

Compound Namebis(2-chloropropyl) 2,3-dichloropropyl phosphate
PubChem CID141096143
Molecular FormulaC9H17Cl4O4P
Molecular Weight362.02 g/mol
Exact Mass359.96
IUPAC Namebis(2-chloropropyl) 2,3-dichloropropyl phosphate
SMILESCC(Cl)COP(=O)(OCC(C)Cl)OCC(Cl)CCl
InChIInChI=1S/C9H17Cl4O4P/c1-7(11)4-15-18(14,16-5-8(2)12)17-6-9(13)3-10/h7-9H,3-6H2,1-2H3
InChIKeyZAESONZRXMUHKP-UHFFFAOYSA-N
XLogP4.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.02
LogP ≤ 54.25
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 bis(2-chloropropyl) 2,3-dichloropropyl phosphate?
The IUPAC name of bis(2-chloropropyl) 2,3-dichloropropyl phosphate (CID 141096143) is bis(2-chloropropyl) 2,3-dichloropropyl phosphate.
What is the SMILES notation for bis(2-chloropropyl) 2,3-dichloropropyl phosphate?
The canonical SMILES for bis(2-chloropropyl) 2,3-dichloropropyl phosphate is CC(Cl)COP(=O)(OCC(C)Cl)OCC(Cl)CCl.
What is the InChIKey of bis(2-chloropropyl) 2,3-dichloropropyl phosphate?
The InChIKey is ZAESONZRXMUHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17Cl4O4P/c1-7(11)4-15-18(14,16-5-8(2)12)17-6-9(13)3-10/h7-9H,3-6H2,1-2H3.
What are the key properties of bis(2-chloropropyl) 2,3-dichloropropyl phosphate?
bis(2-chloropropyl) 2,3-dichloropropyl phosphate has a molecular weight of 362.02 g/mol, XLogP of 4.25, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chloropropyl) 2,3-dichloropropyl phosphate is sourced from PubChem (CID 141096143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).