bis(2,3-dichloropropyl) hydrogen phosphate

C6H11Cl4O4P — CID 19829553

IUPACbis(2,3-dichloropropyl) hydrogen phosphate
SMILESO=P(O)(OCC(Cl)CCl)OCC(Cl)CCl
InChIInChI=1S/C6H11Cl4O4P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-6H,1-4H2,(H,11,12)
InChIKeyQONUJRHZWGPJPC-UHFFFAOYSA-N
MW319.94 g/mol
LogP2.81
Rot. Bonds8

About bis(2,3-dichloropropyl) hydrogen phosphate

bis(2,3-dichloropropyl) hydrogen phosphate (PubChem CID 19829553) has the molecular formula C6H11Cl4O4P and a molecular weight of 319.94 g/mol. Its IUPAC name is bis(2,3-dichloropropyl) hydrogen phosphate.

Molecular Properties

Compound Namebis(2,3-dichloropropyl) hydrogen phosphate
PubChem CID19829553
Molecular FormulaC6H11Cl4O4P
Molecular Weight319.94 g/mol
Exact Mass317.91
IUPAC Namebis(2,3-dichloropropyl) hydrogen phosphate
SMILESO=P(O)(OCC(Cl)CCl)OCC(Cl)CCl
InChIInChI=1S/C6H11Cl4O4P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-6H,1-4H2,(H,11,12)
InChIKeyQONUJRHZWGPJPC-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
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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Related Compounds

Tris(1,3-dichloro-2-propyl) phosphate
CID 26177
Tris(2,3-dichloropropyl) phosphate
CID 6538
Bis(1,3-dichloro-2-propyl) phosphate
CID 188119
Bis(2-chloroethyl) phosphate
CID 76438
Bis(2-chloro-1-(chloromethyl)ethyl) 2,3-dichloropropyl phosphate
CID 50203
Chlorethoxyfos oxon
CID 107199
Bis(2-chloro-1-methylethyl) hydrogen phosphate
CID 101640759
Phosphoric acid hydrogen bis(2-chloropropyl) ester
CID 87987101
Tris(1,3-dichloropropyl)phosphate
CID 38388
Phosphoric acid hydrogen bis(1,3-dichloropropyl) ester
CID 20267719
Phosphoric acid hydrogen bis(3-chloropropyl) ester
CID 21419783
2,2-Dichloroethenyl 2,3-dichloropropyl ethyl phosphate
CID 102975

Frequently Asked Questions

What is the IUPAC name of bis(2,3-dichloropropyl) hydrogen phosphate?
The IUPAC name of bis(2,3-dichloropropyl) hydrogen phosphate (CID 19829553) is bis(2,3-dichloropropyl) hydrogen phosphate.
What is the SMILES notation for bis(2,3-dichloropropyl) hydrogen phosphate?
The canonical SMILES for bis(2,3-dichloropropyl) hydrogen phosphate is O=P(O)(OCC(Cl)CCl)OCC(Cl)CCl.
What is the InChIKey of bis(2,3-dichloropropyl) hydrogen phosphate?
The InChIKey is QONUJRHZWGPJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11Cl4O4P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-6H,1-4H2,(H,11,12).
What are the key properties of bis(2,3-dichloropropyl) hydrogen phosphate?
bis(2,3-dichloropropyl) hydrogen phosphate has a molecular weight of 319.94 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dichloropropyl) hydrogen phosphate is sourced from PubChem (CID 19829553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).