bis(1-chloropropan-2-yl) 1-chloroprop-1-en-2-yl phosphate

C9H16Cl3O4P — CID 54554555

IUPACbis(1-chloropropan-2-yl) 1-chloroprop-1-en-2-yl phosphate
SMILESCC(=CCl)OP(=O)(OC(C)CCl)OC(C)CCl
InChIInChI=1S/C9H16Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h4,8-9H,5-6H2,1-3H3
InChIKeyZMGAFHDPIRXQJX-UHFFFAOYSA-N
MW325.56 g/mol
LogP4.50
Rot. Bonds8

About bis(1-chloropropan-2-yl) 1-chloroprop-1-en-2-yl phosphate

bis(1-chloropropan-2-yl) 1-chloroprop-1-en-2-yl phosphate (PubChem CID 54554555) has the molecular formula C9H16Cl3O4P and a molecular weight of 325.56 g/mol. Its IUPAC name is bis(1-chloropropan-2-yl) 1-chloroprop-1-en-2-yl phosphate.

Molecular Properties

Compound Namebis(1-chloropropan-2-yl) 1-chloroprop-1-en-2-yl phosphate
PubChem CID54554555
Molecular FormulaC9H16Cl3O4P
Molecular Weight325.56 g/mol
Exact Mass323.99
IUPAC Namebis(1-chloropropan-2-yl) 1-chloroprop-1-en-2-yl phosphate
SMILESCC(=CCl)OP(=O)(OC(C)CCl)OC(C)CCl
InChIInChI=1S/C9H16Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h4,8-9H,5-6H2,1-3H3
InChIKeyZMGAFHDPIRXQJX-UHFFFAOYSA-N
XLogP4.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.56
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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(1-chloropropan-2-yl) 1-chloroprop-1-en-2-yl phosphate?
The IUPAC name of bis(1-chloropropan-2-yl) 1-chloroprop-1-en-2-yl phosphate (CID 54554555) is bis(1-chloropropan-2-yl) 1-chloroprop-1-en-2-yl phosphate.
What is the SMILES notation for bis(1-chloropropan-2-yl) 1-chloroprop-1-en-2-yl phosphate?
The canonical SMILES for bis(1-chloropropan-2-yl) 1-chloroprop-1-en-2-yl phosphate is CC(=CCl)OP(=O)(OC(C)CCl)OC(C)CCl.
What is the InChIKey of bis(1-chloropropan-2-yl) 1-chloroprop-1-en-2-yl phosphate?
The InChIKey is ZMGAFHDPIRXQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h4,8-9H,5-6H2,1-3H3.
What are the key properties of bis(1-chloropropan-2-yl) 1-chloroprop-1-en-2-yl phosphate?
bis(1-chloropropan-2-yl) 1-chloroprop-1-en-2-yl phosphate has a molecular weight of 325.56 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-chloropropan-2-yl) 1-chloroprop-1-en-2-yl phosphate is sourced from PubChem (CID 54554555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).