1-phosphonopropan-2-ylphosphonic acid

C3H10O6P2 — CID 22023450

IUPAC1-phosphonopropan-2-ylphosphonic acid
SMILESCC(CP(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C3H10O6P2/c1-3(11(7,8)9)2-10(4,5)6/h3H,2H2,1H3,(H2,4,5,6)(H2,7,8,9)
InChIKeyDZQCAOQMXPROIJ-UHFFFAOYSA-N
MW204.05 g/mol
LogP-0.27
Rot. Bonds3

About 1-phosphonopropan-2-ylphosphonic acid

1-phosphonopropan-2-ylphosphonic acid (PubChem CID 22023450) has the molecular formula C3H10O6P2 and a molecular weight of 204.05 g/mol. Its IUPAC name is 1-phosphonopropan-2-ylphosphonic acid.

Molecular Properties

Compound Name1-phosphonopropan-2-ylphosphonic acid
PubChem CID22023450
Molecular FormulaC3H10O6P2
Molecular Weight204.05 g/mol
Exact Mass204.00
IUPAC Name1-phosphonopropan-2-ylphosphonic acid
SMILESCC(CP(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C3H10O6P2/c1-3(11(7,8)9)2-10(4,5)6/h3H,2H2,1H3,(H2,4,5,6)(H2,7,8,9)
InChIKeyDZQCAOQMXPROIJ-UHFFFAOYSA-N
XLogP-0.27
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.05
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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-phosphonopropan-2-ylphosphonic acid?
The IUPAC name of 1-phosphonopropan-2-ylphosphonic acid (CID 22023450) is 1-phosphonopropan-2-ylphosphonic acid.
What is the SMILES notation for 1-phosphonopropan-2-ylphosphonic acid?
The canonical SMILES for 1-phosphonopropan-2-ylphosphonic acid is CC(CP(=O)(O)O)P(=O)(O)O.
What is the InChIKey of 1-phosphonopropan-2-ylphosphonic acid?
The InChIKey is DZQCAOQMXPROIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H10O6P2/c1-3(11(7,8)9)2-10(4,5)6/h3H,2H2,1H3,(H2,4,5,6)(H2,7,8,9).
What are the key properties of 1-phosphonopropan-2-ylphosphonic acid?
1-phosphonopropan-2-ylphosphonic acid has a molecular weight of 204.05 g/mol, XLogP of -0.27, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phosphonopropan-2-ylphosphonic acid is sourced from PubChem (CID 22023450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).