2,5,5-trichloropentyl dihydrogen phosphate

C5H10Cl3O4P — CID 57022739

IUPAC2,5,5-trichloropentyl dihydrogen phosphate
SMILESO=P(O)(O)OCC(Cl)CCC(Cl)Cl
InChIInChI=1S/C5H10Cl3O4P/c6-4(1-2-5(7)8)3-12-13(9,10)11/h4-5H,1-3H2,(H2,9,10,11)
InChIKeyAUBZBCDZEJHOAR-UHFFFAOYSA-N
MW271.46 g/mol
LogP2.29
Rot. Bonds6

About 2,5,5-trichloropentyl dihydrogen phosphate

2,5,5-trichloropentyl dihydrogen phosphate (PubChem CID 57022739) has the molecular formula C5H10Cl3O4P and a molecular weight of 271.46 g/mol. Its IUPAC name is 2,5,5-trichloropentyl dihydrogen phosphate.

Molecular Properties

Compound Name2,5,5-trichloropentyl dihydrogen phosphate
PubChem CID57022739
Molecular FormulaC5H10Cl3O4P
Molecular Weight271.46 g/mol
Exact Mass269.94
IUPAC Name2,5,5-trichloropentyl dihydrogen phosphate
SMILESO=P(O)(O)OCC(Cl)CCC(Cl)Cl
InChIInChI=1S/C5H10Cl3O4P/c6-4(1-2-5(7)8)3-12-13(9,10)11/h4-5H,1-3H2,(H2,9,10,11)
InChIKeyAUBZBCDZEJHOAR-UHFFFAOYSA-N
XLogP2.29
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.46
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2,5,5-trichloropentyl dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Phosphoric acid, dimethyl 5,5,5-trichloropentyl ester
CID 214903
1-Chloropentyl dihydrogen phosphate
CID 18428990
2,3,4-Trichlorobutyl dihydrogen phosphate
CID 19704570
2,4-Dichlorobutyl dihydrogen phosphate
CID 21412978
Dimethyl 2,4,4,4-tetrachlorobutyl phosphate
CID 21453530
4,4,4-Trichlorobutyl dihydrogen phosphate
CID 22364178
2,3,6-Trichlorohexyl dihydrogen phosphate
CID 23369218
6,6,6-Trichlorohexyl dihydrogen phosphate
CID 53721095
2-Chloroethyl 1,1-dichloropropyl hydrogen phosphate
CID 54156682
2,2-Dichloroethyl 3,3-dichloropropyl hydrogen phosphate
CID 57036221
[2,4-Dichloro-2-(2-chloroethyl)butyl] dihydrogen phosphate
CID 57093008
3,3,6,6-Tetrachlorohexyl dihydrogen phosphate
CID 57244218

Frequently Asked Questions

What is the IUPAC name of 2,5,5-trichloropentyl dihydrogen phosphate?
The IUPAC name of 2,5,5-trichloropentyl dihydrogen phosphate (CID 57022739) is 2,5,5-trichloropentyl dihydrogen phosphate.
What is the SMILES notation for 2,5,5-trichloropentyl dihydrogen phosphate?
The canonical SMILES for 2,5,5-trichloropentyl dihydrogen phosphate is O=P(O)(O)OCC(Cl)CCC(Cl)Cl.
What is the InChIKey of 2,5,5-trichloropentyl dihydrogen phosphate?
The InChIKey is AUBZBCDZEJHOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10Cl3O4P/c6-4(1-2-5(7)8)3-12-13(9,10)11/h4-5H,1-3H2,(H2,9,10,11).
What are the key properties of 2,5,5-trichloropentyl dihydrogen phosphate?
2,5,5-trichloropentyl dihydrogen phosphate has a molecular weight of 271.46 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trichloropentyl dihydrogen phosphate is sourced from PubChem (CID 57022739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).