1-anthracen-9-ylpropan-2-ylphosphonic acid

C17H17O3P — CID 160754255

IUPAC1-anthracen-9-ylpropan-2-ylphosphonic acid
SMILESCC(Cc1c2ccccc2cc2ccccc12)P(=O)(O)O
InChIInChI=1S/C17H17O3P/c1-12(21(18,19)20)10-17-15-8-4-2-6-13(15)11-14-7-3-5-9-16(14)17/h2-9,11-12H,10H2,1H3,(H2,18,19,20)
InChIKeyAWMPFYIUZNMIEM-UHFFFAOYSA-N
MW300.29 g/mol
LogP4.10
Rot. Bonds3

About 1-anthracen-9-ylpropan-2-ylphosphonic acid

1-anthracen-9-ylpropan-2-ylphosphonic acid (PubChem CID 160754255) has the molecular formula C17H17O3P and a molecular weight of 300.29 g/mol. Its IUPAC name is 1-anthracen-9-ylpropan-2-ylphosphonic acid.

Molecular Properties

Compound Name1-anthracen-9-ylpropan-2-ylphosphonic acid
PubChem CID160754255
Molecular FormulaC17H17O3P
Molecular Weight300.29 g/mol
Exact Mass300.09
IUPAC Name1-anthracen-9-ylpropan-2-ylphosphonic acid
SMILESCC(Cc1c2ccccc2cc2ccccc12)P(=O)(O)O
InChIInChI=1S/C17H17O3P/c1-12(21(18,19)20)10-17-15-8-4-2-6-13(15)11-14-7-3-5-9-16(14)17/h2-9,11-12H,10H2,1H3,(H2,18,19,20)
InChIKeyAWMPFYIUZNMIEM-UHFFFAOYSA-N
XLogP4.10
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-anthracen-9-ylpropan-2-ylphosphonic acid?
The IUPAC name of 1-anthracen-9-ylpropan-2-ylphosphonic acid (CID 160754255) is 1-anthracen-9-ylpropan-2-ylphosphonic acid.
What is the SMILES notation for 1-anthracen-9-ylpropan-2-ylphosphonic acid?
The canonical SMILES for 1-anthracen-9-ylpropan-2-ylphosphonic acid is CC(Cc1c2ccccc2cc2ccccc12)P(=O)(O)O.
What is the InChIKey of 1-anthracen-9-ylpropan-2-ylphosphonic acid?
The InChIKey is AWMPFYIUZNMIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17O3P/c1-12(21(18,19)20)10-17-15-8-4-2-6-13(15)11-14-7-3-5-9-16(14)17/h2-9,11-12H,10H2,1H3,(H2,18,19,20).
What are the key properties of 1-anthracen-9-ylpropan-2-ylphosphonic acid?
1-anthracen-9-ylpropan-2-ylphosphonic acid has a molecular weight of 300.29 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anthracen-9-ylpropan-2-ylphosphonic acid is sourced from PubChem (CID 160754255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).