1,1,1,3,3,5,5-heptachloro-5-dichlorophosphorylpentane

C5H4Cl9OP — CID 21399680

IUPAC1,1,1,3,3,5,5-heptachloro-5-dichlorophosphorylpentane
SMILESO=P(Cl)(Cl)C(Cl)(Cl)CC(Cl)(Cl)CC(Cl)(Cl)Cl
InChIInChI=1S/C5H4Cl9OP/c6-3(7,1-4(8,9)10)2-5(11,12)16(13,14)15/h1-2H2
InChIKeyODSDPSNTYAKXHS-UHFFFAOYSA-N
MW430.14 g/mol
LogP7.11
Rot. Bonds4

About 1,1,1,3,3,5,5-heptachloro-5-dichlorophosphorylpentane

1,1,1,3,3,5,5-heptachloro-5-dichlorophosphorylpentane (PubChem CID 21399680) has the molecular formula C5H4Cl9OP and a molecular weight of 430.14 g/mol. Its IUPAC name is 1,1,1,3,3,5,5-heptachloro-5-dichlorophosphorylpentane.

Molecular Properties

Compound Name1,1,1,3,3,5,5-heptachloro-5-dichlorophosphorylpentane
PubChem CID21399680
Molecular FormulaC5H4Cl9OP
Molecular Weight430.14 g/mol
Exact Mass425.72
IUPAC Name1,1,1,3,3,5,5-heptachloro-5-dichlorophosphorylpentane
SMILESO=P(Cl)(Cl)C(Cl)(Cl)CC(Cl)(Cl)CC(Cl)(Cl)Cl
InChIInChI=1S/C5H4Cl9OP/c6-3(7,1-4(8,9)10)2-5(11,12)16(13,14)15/h1-2H2
InChIKeyODSDPSNTYAKXHS-UHFFFAOYSA-N
XLogP7.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.14
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,1,1,3,3,5,5-heptachloro-5-dichlorophosphorylpentane?
The IUPAC name of 1,1,1,3,3,5,5-heptachloro-5-dichlorophosphorylpentane (CID 21399680) is 1,1,1,3,3,5,5-heptachloro-5-dichlorophosphorylpentane.
What is the SMILES notation for 1,1,1,3,3,5,5-heptachloro-5-dichlorophosphorylpentane?
The canonical SMILES for 1,1,1,3,3,5,5-heptachloro-5-dichlorophosphorylpentane is O=P(Cl)(Cl)C(Cl)(Cl)CC(Cl)(Cl)CC(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1,3,3,5,5-heptachloro-5-dichlorophosphorylpentane?
The InChIKey is ODSDPSNTYAKXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4Cl9OP/c6-3(7,1-4(8,9)10)2-5(11,12)16(13,14)15/h1-2H2.
What are the key properties of 1,1,1,3,3,5,5-heptachloro-5-dichlorophosphorylpentane?
1,1,1,3,3,5,5-heptachloro-5-dichlorophosphorylpentane has a molecular weight of 430.14 g/mol, XLogP of 7.11, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,5,5-heptachloro-5-dichlorophosphorylpentane is sourced from PubChem (CID 21399680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).