1-phenoxypropylphosphonic acid

C9H13O4P — CID 22151507

IUPAC1-phenoxypropylphosphonic acid
SMILESCCC(Oc1ccccc1)P(=O)(O)O
InChIInChI=1S/C9H13O4P/c1-2-9(14(10,11)12)13-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H2,10,11,12)
InChIKeyDSIVPHIOJGYRFN-UHFFFAOYSA-N
MW216.17 g/mol
LogP1.98
Rot. Bonds4

About 1-phenoxypropylphosphonic acid

1-phenoxypropylphosphonic acid (PubChem CID 22151507) has the molecular formula C9H13O4P and a molecular weight of 216.17 g/mol. Its IUPAC name is 1-phenoxypropylphosphonic acid.

Molecular Properties

Compound Name1-phenoxypropylphosphonic acid
PubChem CID22151507
Molecular FormulaC9H13O4P
Molecular Weight216.17 g/mol
Exact Mass216.06
IUPAC Name1-phenoxypropylphosphonic acid
SMILESCCC(Oc1ccccc1)P(=O)(O)O
InChIInChI=1S/C9H13O4P/c1-2-9(14(10,11)12)13-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H2,10,11,12)
InChIKeyDSIVPHIOJGYRFN-UHFFFAOYSA-N
XLogP1.98
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.17
LogP ≤ 51.98
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-(4-chlorophenoxy)propylphosphonic acid
CID 67896199
1-phenoxypentadecylphosphonic acid
CID 118692933
1-(2-chlorophenoxy)propylphosphonic acid
CID 67896081
1-(2-chloro-2-phenoxyacetyl)oxypentylphosphonic acid
CID 141174641
[1-methoxypropyl(phenoxy)phosphoryl]oxybenzene
CID 89300438
pentan-3-yl phenyl hydrogen phosphate
CID 175461995
bis(2-phenoxypropyl) hydrogen phosphate
CID 21023163
2-phenoxypropyl dihydrogen phosphate
CID 21023142
1-phenoxybutane-1,2-diol
CID 19866542
4-phenoxyhexanoic acid
CID 166708960
3-methyl-2-phenoxypentanamide
CID 173059765
1-dimethoxyphosphorylpropyl benzoate
CID 134920574

Frequently Asked Questions

What is the IUPAC name of 1-phenoxypropylphosphonic acid?
The IUPAC name of 1-phenoxypropylphosphonic acid (CID 22151507) is 1-phenoxypropylphosphonic acid.
What is the SMILES notation for 1-phenoxypropylphosphonic acid?
The canonical SMILES for 1-phenoxypropylphosphonic acid is CCC(Oc1ccccc1)P(=O)(O)O.
What is the InChIKey of 1-phenoxypropylphosphonic acid?
The InChIKey is DSIVPHIOJGYRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13O4P/c1-2-9(14(10,11)12)13-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H2,10,11,12).
What are the key properties of 1-phenoxypropylphosphonic acid?
1-phenoxypropylphosphonic acid has a molecular weight of 216.17 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenoxypropylphosphonic acid is sourced from PubChem (CID 22151507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).