1-chloropentyl dihydrogen phosphate

C5H12ClO4P — CID 18428990

IUPAC1-chloropentyl dihydrogen phosphate
SMILESCCCCC(Cl)OP(=O)(O)O
InChIInChI=1S/C5H12ClO4P/c1-2-3-4-5(6)10-11(7,8)9/h5H,2-4H2,1H3,(H2,7,8,9)
InChIKeyLQKUPAAQJLGEHR-UHFFFAOYSA-N
MW202.57 g/mol
LogP1.85
Rot. Bonds5

About 1-chloropentyl dihydrogen phosphate

1-chloropentyl dihydrogen phosphate (PubChem CID 18428990) has the molecular formula C5H12ClO4P and a molecular weight of 202.57 g/mol. Its IUPAC name is 1-chloropentyl dihydrogen phosphate.

Molecular Properties

Compound Name1-chloropentyl dihydrogen phosphate
PubChem CID18428990
Molecular FormulaC5H12ClO4P
Molecular Weight202.57 g/mol
Exact Mass202.02
IUPAC Name1-chloropentyl dihydrogen phosphate
SMILESCCCCC(Cl)OP(=O)(O)O
InChIInChI=1S/C5H12ClO4P/c1-2-3-4-5(6)10-11(7,8)9/h5H,2-4H2,1H3,(H2,7,8,9)
InChIKeyLQKUPAAQJLGEHR-UHFFFAOYSA-N
XLogP1.85
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.57
LogP ≤ 51.85
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 1-chloropentyl dihydrogen phosphate?
The IUPAC name of 1-chloropentyl dihydrogen phosphate (CID 18428990) is 1-chloropentyl dihydrogen phosphate.
What is the SMILES notation for 1-chloropentyl dihydrogen phosphate?
The canonical SMILES for 1-chloropentyl dihydrogen phosphate is CCCCC(Cl)OP(=O)(O)O.
What is the InChIKey of 1-chloropentyl dihydrogen phosphate?
The InChIKey is LQKUPAAQJLGEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12ClO4P/c1-2-3-4-5(6)10-11(7,8)9/h5H,2-4H2,1H3,(H2,7,8,9).
What are the key properties of 1-chloropentyl dihydrogen phosphate?
1-chloropentyl dihydrogen phosphate has a molecular weight of 202.57 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropentyl dihydrogen phosphate is sourced from PubChem (CID 18428990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).