1,3-dihydroxypropan-2-ylphosphonic acid

C3H9O5P — CID 23364688

IUPAC1,3-dihydroxypropan-2-ylphosphonic acid
SMILESO=P(O)(O)C(CO)CO
InChIInChI=1S/C3H9O5P/c4-1-3(2-5)9(6,7)8/h3-5H,1-2H2,(H2,6,7,8)
InChIKeyKDZVMTRXTUTORK-UHFFFAOYSA-N
MW156.07 g/mol
LogP-1.48
Rot. Bonds3

About 1,3-dihydroxypropan-2-ylphosphonic acid

1,3-dihydroxypropan-2-ylphosphonic acid (PubChem CID 23364688) has the molecular formula C3H9O5P and a molecular weight of 156.07 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-ylphosphonic acid.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-ylphosphonic acid
PubChem CID23364688
Molecular FormulaC3H9O5P
Molecular Weight156.07 g/mol
Exact Mass156.02
IUPAC Name1,3-dihydroxypropan-2-ylphosphonic acid
SMILESO=P(O)(O)C(CO)CO
InChIInChI=1S/C3H9O5P/c4-1-3(2-5)9(6,7)8/h3-5H,1-2H2,(H2,6,7,8)
InChIKeyKDZVMTRXTUTORK-UHFFFAOYSA-N
XLogP-1.48
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.07
LogP ≤ 5-1.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-ylphosphonic acid?
The IUPAC name of 1,3-dihydroxypropan-2-ylphosphonic acid (CID 23364688) is 1,3-dihydroxypropan-2-ylphosphonic acid.
What is the SMILES notation for 1,3-dihydroxypropan-2-ylphosphonic acid?
The canonical SMILES for 1,3-dihydroxypropan-2-ylphosphonic acid is O=P(O)(O)C(CO)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-ylphosphonic acid?
The InChIKey is KDZVMTRXTUTORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9O5P/c4-1-3(2-5)9(6,7)8/h3-5H,1-2H2,(H2,6,7,8).
What are the key properties of 1,3-dihydroxypropan-2-ylphosphonic acid?
1,3-dihydroxypropan-2-ylphosphonic acid has a molecular weight of 156.07 g/mol, XLogP of -1.48, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-ylphosphonic acid is sourced from PubChem (CID 23364688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).