1,2-dichloropropyl 3,3-dichloropropyl hydrogen phosphate

C6H11Cl4O4P — CID 175685352

IUPAC1,2-dichloropropyl 3,3-dichloropropyl hydrogen phosphate
SMILESCC(Cl)C(Cl)OP(=O)(O)OCCC(Cl)Cl
InChIInChI=1S/C6H11Cl4O4P/c1-4(7)6(10)14-15(11,12)13-3-2-5(8)9/h4-6H,2-3H2,1H3,(H,11,12)
InChIKeyKYPWIYJQYOZVBY-UHFFFAOYSA-N
MW319.94 g/mol
LogP3.51
Rot. Bonds7

About 1,2-dichloropropyl 3,3-dichloropropyl hydrogen phosphate

1,2-dichloropropyl 3,3-dichloropropyl hydrogen phosphate (PubChem CID 175685352) has the molecular formula C6H11Cl4O4P and a molecular weight of 319.94 g/mol. Its IUPAC name is 1,2-dichloropropyl 3,3-dichloropropyl hydrogen phosphate.

Molecular Properties

Compound Name1,2-dichloropropyl 3,3-dichloropropyl hydrogen phosphate
PubChem CID175685352
Molecular FormulaC6H11Cl4O4P
Molecular Weight319.94 g/mol
Exact Mass317.91
IUPAC Name1,2-dichloropropyl 3,3-dichloropropyl hydrogen phosphate
SMILESCC(Cl)C(Cl)OP(=O)(O)OCCC(Cl)Cl
InChIInChI=1S/C6H11Cl4O4P/c1-4(7)6(10)14-15(11,12)13-3-2-5(8)9/h4-6H,2-3H2,1H3,(H,11,12)
InChIKeyKYPWIYJQYOZVBY-UHFFFAOYSA-N
XLogP3.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.94
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1,2-dichloropropyl 3,3-dichloropropyl hydrogen phosphate?
The IUPAC name of 1,2-dichloropropyl 3,3-dichloropropyl hydrogen phosphate (CID 175685352) is 1,2-dichloropropyl 3,3-dichloropropyl hydrogen phosphate.
What is the SMILES notation for 1,2-dichloropropyl 3,3-dichloropropyl hydrogen phosphate?
The canonical SMILES for 1,2-dichloropropyl 3,3-dichloropropyl hydrogen phosphate is CC(Cl)C(Cl)OP(=O)(O)OCCC(Cl)Cl.
What is the InChIKey of 1,2-dichloropropyl 3,3-dichloropropyl hydrogen phosphate?
The InChIKey is KYPWIYJQYOZVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11Cl4O4P/c1-4(7)6(10)14-15(11,12)13-3-2-5(8)9/h4-6H,2-3H2,1H3,(H,11,12).
What are the key properties of 1,2-dichloropropyl 3,3-dichloropropyl hydrogen phosphate?
1,2-dichloropropyl 3,3-dichloropropyl hydrogen phosphate has a molecular weight of 319.94 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloropropyl 3,3-dichloropropyl hydrogen phosphate is sourced from PubChem (CID 175685352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).