5-chloropentyl dihydrogen phosphate

C5H12ClO4P — CID 87711427

IUPAC5-chloropentyl dihydrogen phosphate
SMILESO=P(O)(O)OCCCCCCl
InChIInChI=1S/C5H12ClO4P/c6-4-2-1-3-5-10-11(7,8)9/h1-5H2,(H2,7,8,9)
InChIKeyZMURXOPHHDFINR-UHFFFAOYSA-N
MW202.57 g/mol
LogP1.50
Rot. Bonds6

About 5-chloropentyl dihydrogen phosphate

5-chloropentyl dihydrogen phosphate (PubChem CID 87711427) has the molecular formula C5H12ClO4P and a molecular weight of 202.57 g/mol. Its IUPAC name is 5-chloropentyl dihydrogen phosphate.

Molecular Properties

Compound Name5-chloropentyl dihydrogen phosphate
PubChem CID87711427
Molecular FormulaC5H12ClO4P
Molecular Weight202.57 g/mol
Exact Mass202.02
IUPAC Name5-chloropentyl dihydrogen phosphate
SMILESO=P(O)(O)OCCCCCCl
InChIInChI=1S/C5H12ClO4P/c6-4-2-1-3-5-10-11(7,8)9/h1-5H2,(H2,7,8,9)
InChIKeyZMURXOPHHDFINR-UHFFFAOYSA-N
XLogP1.50
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.57
LogP ≤ 51.50
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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Frequently Asked Questions

What is the IUPAC name of 5-chloropentyl dihydrogen phosphate?
The IUPAC name of 5-chloropentyl dihydrogen phosphate (CID 87711427) is 5-chloropentyl dihydrogen phosphate.
What is the SMILES notation for 5-chloropentyl dihydrogen phosphate?
The canonical SMILES for 5-chloropentyl dihydrogen phosphate is O=P(O)(O)OCCCCCCl.
What is the InChIKey of 5-chloropentyl dihydrogen phosphate?
The InChIKey is ZMURXOPHHDFINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12ClO4P/c6-4-2-1-3-5-10-11(7,8)9/h1-5H2,(H2,7,8,9).
What are the key properties of 5-chloropentyl dihydrogen phosphate?
5-chloropentyl dihydrogen phosphate has a molecular weight of 202.57 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloropentyl dihydrogen phosphate is sourced from PubChem (CID 87711427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).