2-chloroethyl 1,1-dichloropropyl hydrogen phosphate

C5H10Cl3O4P — CID 54156682

IUPAC2-chloroethyl 1,1-dichloropropyl hydrogen phosphate
SMILESCCC(Cl)(Cl)OP(=O)(O)OCCCl
InChIInChI=1S/C5H10Cl3O4P/c1-2-5(7,8)12-13(9,10)11-4-3-6/h2-4H2,1H3,(H,9,10)
InChIKeyOLOPXVKSMXORBM-UHFFFAOYSA-N
MW271.46 g/mol
LogP2.90
Rot. Bonds6

About 2-chloroethyl 1,1-dichloropropyl hydrogen phosphate

2-chloroethyl 1,1-dichloropropyl hydrogen phosphate (PubChem CID 54156682) has the molecular formula C5H10Cl3O4P and a molecular weight of 271.46 g/mol. Its IUPAC name is 2-chloroethyl 1,1-dichloropropyl hydrogen phosphate.

Molecular Properties

Compound Name2-chloroethyl 1,1-dichloropropyl hydrogen phosphate
PubChem CID54156682
Molecular FormulaC5H10Cl3O4P
Molecular Weight271.46 g/mol
Exact Mass269.94
IUPAC Name2-chloroethyl 1,1-dichloropropyl hydrogen phosphate
SMILESCCC(Cl)(Cl)OP(=O)(O)OCCCl
InChIInChI=1S/C5H10Cl3O4P/c1-2-5(7,8)12-13(9,10)11-4-3-6/h2-4H2,1H3,(H,9,10)
InChIKeyOLOPXVKSMXORBM-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
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-chloroethyl 1,1-dichloropropyl hydrogen phosphate?
The IUPAC name of 2-chloroethyl 1,1-dichloropropyl hydrogen phosphate (CID 54156682) is 2-chloroethyl 1,1-dichloropropyl hydrogen phosphate.
What is the SMILES notation for 2-chloroethyl 1,1-dichloropropyl hydrogen phosphate?
The canonical SMILES for 2-chloroethyl 1,1-dichloropropyl hydrogen phosphate is CCC(Cl)(Cl)OP(=O)(O)OCCCl.
What is the InChIKey of 2-chloroethyl 1,1-dichloropropyl hydrogen phosphate?
The InChIKey is OLOPXVKSMXORBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10Cl3O4P/c1-2-5(7,8)12-13(9,10)11-4-3-6/h2-4H2,1H3,(H,9,10).
What are the key properties of 2-chloroethyl 1,1-dichloropropyl hydrogen phosphate?
2-chloroethyl 1,1-dichloropropyl hydrogen phosphate has a molecular weight of 271.46 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl 1,1-dichloropropyl hydrogen phosphate is sourced from PubChem (CID 54156682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).