1-(4-chlorophenoxy)propylphosphonic acid

C9H12ClO4P — CID 67896199

IUPAC1-(4-chlorophenoxy)propylphosphonic acid
SMILESCCC(Oc1ccc(Cl)cc1)P(=O)(O)O
InChIInChI=1S/C9H12ClO4P/c1-2-9(15(11,12)13)14-8-5-3-7(10)4-6-8/h3-6,9H,2H2,1H3,(H2,11,12,13)
InChIKeyLEAZQBLVJZKFRF-UHFFFAOYSA-N
MW250.62 g/mol
LogP2.63
Rot. Bonds4

About 1-(4-chlorophenoxy)propylphosphonic acid

1-(4-chlorophenoxy)propylphosphonic acid (PubChem CID 67896199) has the molecular formula C9H12ClO4P and a molecular weight of 250.62 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)propylphosphonic acid.

Molecular Properties

Compound Name1-(4-chlorophenoxy)propylphosphonic acid
PubChem CID67896199
Molecular FormulaC9H12ClO4P
Molecular Weight250.62 g/mol
Exact Mass250.02
IUPAC Name1-(4-chlorophenoxy)propylphosphonic acid
SMILESCCC(Oc1ccc(Cl)cc1)P(=O)(O)O
InChIInChI=1S/C9H12ClO4P/c1-2-9(15(11,12)13)14-8-5-3-7(10)4-6-8/h3-6,9H,2H2,1H3,(H2,11,12,13)
InChIKeyLEAZQBLVJZKFRF-UHFFFAOYSA-N
XLogP2.63
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.62
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenoxypropylphosphonic acid
CID 22151507
1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxybutylphosphonic acid
CID 141174613
1-[2-(4-chlorophenoxy)propanoyloxy]butylphosphonic acid
CID 141174625
lithium 1-[2-(4-chlorophenoxy)propanoyloxy]propyl-hydroxyphosphinate
CID 141174638
1-butan-2-yloxy-4-chlorobenzene
CID 14121698
1-chloro-4-(1-chlorobutan-2-yloxy)benzene
CID 70462784
1-(4-chlorophenoxy)butan-1-ol
CID 23332143
[(4-chlorophenyl)-[ethoxy(hydroxy)phosphoryl]methyl]-ethoxyphosphinic acid
CID 102300014
1-phenoxypentadecylphosphonic acid
CID 118692933
1,4-dichlorobenzene;phosphoric acid
CID 175035024
1-chloro-4-heptan-4-yloxybenzene
CID 142490419
sodium 1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxypentyl-hydroxyphosphinate
CID 141174653

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)propylphosphonic acid?
The IUPAC name of 1-(4-chlorophenoxy)propylphosphonic acid (CID 67896199) is 1-(4-chlorophenoxy)propylphosphonic acid.
What is the SMILES notation for 1-(4-chlorophenoxy)propylphosphonic acid?
The canonical SMILES for 1-(4-chlorophenoxy)propylphosphonic acid is CCC(Oc1ccc(Cl)cc1)P(=O)(O)O.
What is the InChIKey of 1-(4-chlorophenoxy)propylphosphonic acid?
The InChIKey is LEAZQBLVJZKFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClO4P/c1-2-9(15(11,12)13)14-8-5-3-7(10)4-6-8/h3-6,9H,2H2,1H3,(H2,11,12,13).
What are the key properties of 1-(4-chlorophenoxy)propylphosphonic acid?
1-(4-chlorophenoxy)propylphosphonic acid has a molecular weight of 250.62 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)propylphosphonic acid is sourced from PubChem (CID 67896199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).