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

C6H11Cl4O4P — CID 175685877

IUPAC2,3-dichloropropyl 3,3-dichloropropyl hydrogen phosphate
SMILESO=P(O)(OCCC(Cl)Cl)OCC(Cl)CCl
InChIInChI=1S/C6H11Cl4O4P/c7-3-5(8)4-14-15(11,12)13-2-1-6(9)10/h5-6H,1-4H2,(H,11,12)
InChIKeySGZCQUDOWOHSPV-UHFFFAOYSA-N
MW319.94 g/mol
LogP3.16
Rot. Bonds8

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

2,3-dichloropropyl 3,3-dichloropropyl hydrogen phosphate (PubChem CID 175685877) has the molecular formula C6H11Cl4O4P and a molecular weight of 319.94 g/mol. Its IUPAC name is 2,3-dichloropropyl 3,3-dichloropropyl hydrogen phosphate.

Molecular Properties

Compound Name2,3-dichloropropyl 3,3-dichloropropyl hydrogen phosphate
PubChem CID175685877
Molecular FormulaC6H11Cl4O4P
Molecular Weight319.94 g/mol
Exact Mass317.91
IUPAC Name2,3-dichloropropyl 3,3-dichloropropyl hydrogen phosphate
SMILESO=P(O)(OCCC(Cl)Cl)OCC(Cl)CCl
InChIInChI=1S/C6H11Cl4O4P/c7-3-5(8)4-14-15(11,12)13-2-1-6(9)10/h5-6H,1-4H2,(H,11,12)
InChIKeySGZCQUDOWOHSPV-UHFFFAOYSA-N
XLogP3.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.94
LogP ≤ 53.16
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 2,3-dichloropropyl 3,3-dichloropropyl hydrogen phosphate?
The IUPAC name of 2,3-dichloropropyl 3,3-dichloropropyl hydrogen phosphate (CID 175685877) is 2,3-dichloropropyl 3,3-dichloropropyl hydrogen phosphate.
What is the SMILES notation for 2,3-dichloropropyl 3,3-dichloropropyl hydrogen phosphate?
The canonical SMILES for 2,3-dichloropropyl 3,3-dichloropropyl hydrogen phosphate is O=P(O)(OCCC(Cl)Cl)OCC(Cl)CCl.
What is the InChIKey of 2,3-dichloropropyl 3,3-dichloropropyl hydrogen phosphate?
The InChIKey is SGZCQUDOWOHSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11Cl4O4P/c7-3-5(8)4-14-15(11,12)13-2-1-6(9)10/h5-6H,1-4H2,(H,11,12).
What are the key properties of 2,3-dichloropropyl 3,3-dichloropropyl hydrogen phosphate?
2,3-dichloropropyl 3,3-dichloropropyl hydrogen phosphate has a molecular weight of 319.94 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloropropyl 3,3-dichloropropyl hydrogen phosphate is sourced from PubChem (CID 175685877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).