3-chloroprop-1-en-2-ylphosphonic acid

C3H6ClO3P — CID 56698107

IUPAC3-chloroprop-1-en-2-ylphosphonic acid
SMILESC=C(CCl)P(=O)(O)O
InChIInChI=1S/C3H6ClO3P/c1-3(2-4)8(5,6)7/h1-2H2,(H2,5,6,7)
InChIKeyTUDVIKNZIAEWDN-UHFFFAOYSA-N
MW156.50 g/mol
LogP0.92
Rot. Bonds2

About 3-chloroprop-1-en-2-ylphosphonic acid

3-chloroprop-1-en-2-ylphosphonic acid (PubChem CID 56698107) has the molecular formula C3H6ClO3P and a molecular weight of 156.50 g/mol. Its IUPAC name is 3-chloroprop-1-en-2-ylphosphonic acid.

Molecular Properties

Compound Name3-chloroprop-1-en-2-ylphosphonic acid
PubChem CID56698107
Molecular FormulaC3H6ClO3P
Molecular Weight156.50 g/mol
Exact Mass155.97
IUPAC Name3-chloroprop-1-en-2-ylphosphonic acid
SMILESC=C(CCl)P(=O)(O)O
InChIInChI=1S/C3H6ClO3P/c1-3(2-4)8(5,6)7/h1-2H2,(H2,5,6,7)
InChIKeyTUDVIKNZIAEWDN-UHFFFAOYSA-N
XLogP0.92
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.50
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloroprop-1-en-2-ylphosphonic acid?
The IUPAC name of 3-chloroprop-1-en-2-ylphosphonic acid (CID 56698107) is 3-chloroprop-1-en-2-ylphosphonic acid.
What is the SMILES notation for 3-chloroprop-1-en-2-ylphosphonic acid?
The canonical SMILES for 3-chloroprop-1-en-2-ylphosphonic acid is C=C(CCl)P(=O)(O)O.
What is the InChIKey of 3-chloroprop-1-en-2-ylphosphonic acid?
The InChIKey is TUDVIKNZIAEWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6ClO3P/c1-3(2-4)8(5,6)7/h1-2H2,(H2,5,6,7).
What are the key properties of 3-chloroprop-1-en-2-ylphosphonic acid?
3-chloroprop-1-en-2-ylphosphonic acid has a molecular weight of 156.50 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloroprop-1-en-2-ylphosphonic acid is sourced from PubChem (CID 56698107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).