1-chloroethyl 2,3-dichloropropyl hydrogen phosphate

C5H10Cl3O4P — CID 19829555

IUPAC1-chloroethyl 2,3-dichloropropyl hydrogen phosphate
SMILESCC(Cl)OP(=O)(O)OCC(Cl)CCl
InChIInChI=1S/C5H10Cl3O4P/c1-4(7)12-13(9,10)11-3-5(8)2-6/h4-5H,2-3H2,1H3,(H,9,10)
InChIKeyJDRFYQYSUXYCAI-UHFFFAOYSA-N
MW271.46 g/mol
LogP2.55
Rot. Bonds6

About 1-chloroethyl 2,3-dichloropropyl hydrogen phosphate

1-chloroethyl 2,3-dichloropropyl hydrogen phosphate (PubChem CID 19829555) has the molecular formula C5H10Cl3O4P and a molecular weight of 271.46 g/mol. Its IUPAC name is 1-chloroethyl 2,3-dichloropropyl hydrogen phosphate.

Molecular Properties

Compound Name1-chloroethyl 2,3-dichloropropyl hydrogen phosphate
PubChem CID19829555
Molecular FormulaC5H10Cl3O4P
Molecular Weight271.46 g/mol
Exact Mass269.94
IUPAC Name1-chloroethyl 2,3-dichloropropyl hydrogen phosphate
SMILESCC(Cl)OP(=O)(O)OCC(Cl)CCl
InChIInChI=1S/C5H10Cl3O4P/c1-4(7)12-13(9,10)11-3-5(8)2-6/h4-5H,2-3H2,1H3,(H,9,10)
InChIKeyJDRFYQYSUXYCAI-UHFFFAOYSA-N
XLogP2.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.46
LogP ≤ 52.55
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-chloroethyl 2,3-dichloropropyl hydrogen phosphate?
The IUPAC name of 1-chloroethyl 2,3-dichloropropyl hydrogen phosphate (CID 19829555) is 1-chloroethyl 2,3-dichloropropyl hydrogen phosphate.
What is the SMILES notation for 1-chloroethyl 2,3-dichloropropyl hydrogen phosphate?
The canonical SMILES for 1-chloroethyl 2,3-dichloropropyl hydrogen phosphate is CC(Cl)OP(=O)(O)OCC(Cl)CCl.
What is the InChIKey of 1-chloroethyl 2,3-dichloropropyl hydrogen phosphate?
The InChIKey is JDRFYQYSUXYCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10Cl3O4P/c1-4(7)12-13(9,10)11-3-5(8)2-6/h4-5H,2-3H2,1H3,(H,9,10).
What are the key properties of 1-chloroethyl 2,3-dichloropropyl hydrogen phosphate?
1-chloroethyl 2,3-dichloropropyl hydrogen phosphate has a molecular weight of 271.46 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl 2,3-dichloropropyl hydrogen phosphate is sourced from PubChem (CID 19829555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).