3,5-dichloropentyl dihydrogen phosphate

C5H11Cl2O4P — CID 141256407

IUPAC3,5-dichloropentyl dihydrogen phosphate
SMILESO=P(O)(O)OCCC(Cl)CCCl
InChIInChI=1S/C5H11Cl2O4P/c6-3-1-5(7)2-4-11-12(8,9)10/h5H,1-4H2,(H2,8,9,10)
InChIKeyYFGIHDFCDDJKQE-UHFFFAOYSA-N
MW237.02 g/mol
LogP1.72
Rot. Bonds6

About 3,5-dichloropentyl dihydrogen phosphate

3,5-dichloropentyl dihydrogen phosphate (PubChem CID 141256407) has the molecular formula C5H11Cl2O4P and a molecular weight of 237.02 g/mol. Its IUPAC name is 3,5-dichloropentyl dihydrogen phosphate.

Molecular Properties

Compound Name3,5-dichloropentyl dihydrogen phosphate
PubChem CID141256407
Molecular FormulaC5H11Cl2O4P
Molecular Weight237.02 g/mol
Exact Mass235.98
IUPAC Name3,5-dichloropentyl dihydrogen phosphate
SMILESO=P(O)(O)OCCC(Cl)CCCl
InChIInChI=1S/C5H11Cl2O4P/c6-3-1-5(7)2-4-11-12(8,9)10/h5H,1-4H2,(H2,8,9,10)
InChIKeyYFGIHDFCDDJKQE-UHFFFAOYSA-N
XLogP1.72
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.02
LogP ≤ 51.72
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloropentyl dihydrogen phosphate?
The IUPAC name of 3,5-dichloropentyl dihydrogen phosphate (CID 141256407) is 3,5-dichloropentyl dihydrogen phosphate.
What is the SMILES notation for 3,5-dichloropentyl dihydrogen phosphate?
The canonical SMILES for 3,5-dichloropentyl dihydrogen phosphate is O=P(O)(O)OCCC(Cl)CCCl.
What is the InChIKey of 3,5-dichloropentyl dihydrogen phosphate?
The InChIKey is YFGIHDFCDDJKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11Cl2O4P/c6-3-1-5(7)2-4-11-12(8,9)10/h5H,1-4H2,(H2,8,9,10).
What are the key properties of 3,5-dichloropentyl dihydrogen phosphate?
3,5-dichloropentyl dihydrogen phosphate has a molecular weight of 237.02 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloropentyl dihydrogen phosphate is sourced from PubChem (CID 141256407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).