5,5,5-trichloropentyl dihydrogen phosphate

C5H10Cl3O4P — CID 87345494

IUPAC5,5,5-trichloropentyl dihydrogen phosphate
SMILESO=P(O)(O)OCCCCC(Cl)(Cl)Cl
InChIInChI=1S/C5H10Cl3O4P/c6-5(7,8)3-1-2-4-12-13(9,10)11/h1-4H2,(H2,9,10,11)
InChIKeyWZQDNDCEBIOECF-UHFFFAOYSA-N
MW271.46 g/mol
LogP2.64
Rot. Bonds5

About 5,5,5-trichloropentyl dihydrogen phosphate

5,5,5-trichloropentyl dihydrogen phosphate (PubChem CID 87345494) has the molecular formula C5H10Cl3O4P and a molecular weight of 271.46 g/mol. Its IUPAC name is 5,5,5-trichloropentyl dihydrogen phosphate.

Molecular Properties

Compound Name5,5,5-trichloropentyl dihydrogen phosphate
PubChem CID87345494
Molecular FormulaC5H10Cl3O4P
Molecular Weight271.46 g/mol
Exact Mass269.94
IUPAC Name5,5,5-trichloropentyl dihydrogen phosphate
SMILESO=P(O)(O)OCCCCC(Cl)(Cl)Cl
InChIInChI=1S/C5H10Cl3O4P/c6-5(7,8)3-1-2-4-12-13(9,10)11/h1-4H2,(H2,9,10,11)
InChIKeyWZQDNDCEBIOECF-UHFFFAOYSA-N
XLogP2.64
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.46
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 5,5,5-trichloropentyl phosphate
CID 120327
Phosphoric acid, dibutyl 5,5,5-trichloropentyl ester
CID 120385
Phosphoric acid, dimethyl 5,5,5-trichloropentyl ester
CID 214903
Phosphoric acid, dipropyl 5,5,5-trichloropentyl ester
CID 215792
1-Chloropentyl dihydrogen phosphate
CID 18428990
4,4,4-Trichlorobutyl dihydrogen phosphate
CID 22364178
6,6,6-Trichlorohexyl dihydrogen phosphate
CID 53721095
2,5,5-Trichloropentyl dihydrogen phosphate
CID 57022739
3,3,6,6-Tetrachlorohexyl dihydrogen phosphate
CID 57244218
2,3,5-Trichloropentyl dihydrogen phosphate
CID 87345498
5-Chloropentyl Dihydrogen Phosphate
CID 87711427
Chloro bis(4,4,4-trichlorobutyl) phosphate
CID 87901610

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trichloropentyl dihydrogen phosphate?
The IUPAC name of 5,5,5-trichloropentyl dihydrogen phosphate (CID 87345494) is 5,5,5-trichloropentyl dihydrogen phosphate.
What is the SMILES notation for 5,5,5-trichloropentyl dihydrogen phosphate?
The canonical SMILES for 5,5,5-trichloropentyl dihydrogen phosphate is O=P(O)(O)OCCCCC(Cl)(Cl)Cl.
What is the InChIKey of 5,5,5-trichloropentyl dihydrogen phosphate?
The InChIKey is WZQDNDCEBIOECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10Cl3O4P/c6-5(7,8)3-1-2-4-12-13(9,10)11/h1-4H2,(H2,9,10,11).
What are the key properties of 5,5,5-trichloropentyl dihydrogen phosphate?
5,5,5-trichloropentyl dihydrogen phosphate has a molecular weight of 271.46 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trichloropentyl dihydrogen phosphate is sourced from PubChem (CID 87345494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).