2,2-dichloroethyl 3,3-dichloropropyl hydrogen phosphate

C5H9Cl4O4P — CID 57036221

IUPAC2,2-dichloroethyl 3,3-dichloropropyl hydrogen phosphate
SMILESO=P(O)(OCCC(Cl)Cl)OCC(Cl)Cl
InChIInChI=1S/C5H9Cl4O4P/c6-4(7)1-2-12-14(10,11)13-3-5(8)9/h4-5H,1-3H2,(H,10,11)
InChIKeyGXWQNJSFEQTXJD-UHFFFAOYSA-N
MW305.91 g/mol
LogP3.12
Rot. Bonds7

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

2,2-dichloroethyl 3,3-dichloropropyl hydrogen phosphate (PubChem CID 57036221) has the molecular formula C5H9Cl4O4P and a molecular weight of 305.91 g/mol. Its IUPAC name is 2,2-dichloroethyl 3,3-dichloropropyl hydrogen phosphate.

Molecular Properties

Compound Name2,2-dichloroethyl 3,3-dichloropropyl hydrogen phosphate
PubChem CID57036221
Molecular FormulaC5H9Cl4O4P
Molecular Weight305.91 g/mol
Exact Mass303.90
IUPAC Name2,2-dichloroethyl 3,3-dichloropropyl hydrogen phosphate
SMILESO=P(O)(OCCC(Cl)Cl)OCC(Cl)Cl
InChIInChI=1S/C5H9Cl4O4P/c6-4(7)1-2-12-14(10,11)13-3-5(8)9/h4-5H,1-3H2,(H,10,11)
InChIKeyGXWQNJSFEQTXJD-UHFFFAOYSA-N
XLogP3.12
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.91
LogP ≤ 53.12
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 2,2-dichloroethyl 3,3-dichloropropyl hydrogen phosphate?
The IUPAC name of 2,2-dichloroethyl 3,3-dichloropropyl hydrogen phosphate (CID 57036221) is 2,2-dichloroethyl 3,3-dichloropropyl hydrogen phosphate.
What is the SMILES notation for 2,2-dichloroethyl 3,3-dichloropropyl hydrogen phosphate?
The canonical SMILES for 2,2-dichloroethyl 3,3-dichloropropyl hydrogen phosphate is O=P(O)(OCCC(Cl)Cl)OCC(Cl)Cl.
What is the InChIKey of 2,2-dichloroethyl 3,3-dichloropropyl hydrogen phosphate?
The InChIKey is GXWQNJSFEQTXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9Cl4O4P/c6-4(7)1-2-12-14(10,11)13-3-5(8)9/h4-5H,1-3H2,(H,10,11).
What are the key properties of 2,2-dichloroethyl 3,3-dichloropropyl hydrogen phosphate?
2,2-dichloroethyl 3,3-dichloropropyl hydrogen phosphate has a molecular weight of 305.91 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloroethyl 3,3-dichloropropyl hydrogen phosphate is sourced from PubChem (CID 57036221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).