bis(1-chloropropan-2-yl) 2-chloropropyl phosphate

C9H18Cl3O4P — CID 22833419

IUPACbis(1-chloropropan-2-yl) 2-chloropropyl phosphate
SMILESCC(Cl)COP(=O)(OC(C)CCl)OC(C)CCl
InChIInChI=1S/C9H18Cl3O4P/c1-7(12)6-14-17(13,15-8(2)4-10)16-9(3)5-11/h7-9H,4-6H2,1-3H3
InChIKeyNISNGFDWZYZNPT-UHFFFAOYSA-N
MW327.57 g/mol
LogP4.03
Rot. Bonds9

About bis(1-chloropropan-2-yl) 2-chloropropyl phosphate

bis(1-chloropropan-2-yl) 2-chloropropyl phosphate (PubChem CID 22833419) has the molecular formula C9H18Cl3O4P and a molecular weight of 327.57 g/mol. Its IUPAC name is bis(1-chloropropan-2-yl) 2-chloropropyl phosphate.

Molecular Properties

Compound Namebis(1-chloropropan-2-yl) 2-chloropropyl phosphate
PubChem CID22833419
Molecular FormulaC9H18Cl3O4P
Molecular Weight327.57 g/mol
Exact Mass326.00
IUPAC Namebis(1-chloropropan-2-yl) 2-chloropropyl phosphate
SMILESCC(Cl)COP(=O)(OC(C)CCl)OC(C)CCl
InChIInChI=1S/C9H18Cl3O4P/c1-7(12)6-14-17(13,15-8(2)4-10)16-9(3)5-11/h7-9H,4-6H2,1-3H3
InChIKeyNISNGFDWZYZNPT-UHFFFAOYSA-N
XLogP4.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.57
LogP ≤ 54.03
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(1-chloropropan-2-yl) 2-chloropropyl phosphate?
The IUPAC name of bis(1-chloropropan-2-yl) 2-chloropropyl phosphate (CID 22833419) is bis(1-chloropropan-2-yl) 2-chloropropyl phosphate.
What is the SMILES notation for bis(1-chloropropan-2-yl) 2-chloropropyl phosphate?
The canonical SMILES for bis(1-chloropropan-2-yl) 2-chloropropyl phosphate is CC(Cl)COP(=O)(OC(C)CCl)OC(C)CCl.
What is the InChIKey of bis(1-chloropropan-2-yl) 2-chloropropyl phosphate?
The InChIKey is NISNGFDWZYZNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18Cl3O4P/c1-7(12)6-14-17(13,15-8(2)4-10)16-9(3)5-11/h7-9H,4-6H2,1-3H3.
What are the key properties of bis(1-chloropropan-2-yl) 2-chloropropyl phosphate?
bis(1-chloropropan-2-yl) 2-chloropropyl phosphate has a molecular weight of 327.57 g/mol, XLogP of 4.03, 9 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) 2-chloropropyl phosphate is sourced from PubChem (CID 22833419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).