[(E)-3-chloroprop-1-enyl]phosphonic acid

C3H6ClO3P — CID 19738169

IUPAC[(E)-3-chloroprop-1-enyl]phosphonic acid
SMILESO=P(O)(O)/C=C/CCl
InChIInChI=1S/C3H6ClO3P/c4-2-1-3-8(5,6)7/h1,3H,2H2,(H2,5,6,7)/b3-1+
InChIKeyPTACRTFOLMEUBG-HNQUOIGGSA-N
MW156.50 g/mol
LogP0.92
Rot. Bonds2

About [(E)-3-chloroprop-1-enyl]phosphonic acid

[(E)-3-chloroprop-1-enyl]phosphonic acid (PubChem CID 19738169) has the molecular formula C3H6ClO3P and a molecular weight of 156.50 g/mol. Its IUPAC name is [(E)-3-chloroprop-1-enyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-3-chloroprop-1-enyl]phosphonic acid
PubChem CID19738169
Molecular FormulaC3H6ClO3P
Molecular Weight156.50 g/mol
Exact Mass155.97
IUPAC Name[(E)-3-chloroprop-1-enyl]phosphonic acid
SMILESO=P(O)(O)/C=C/CCl
InChIInChI=1S/C3H6ClO3P/c4-2-1-3-8(5,6)7/h1,3H,2H2,(H2,5,6,7)/b3-1+
InChIKeyPTACRTFOLMEUBG-HNQUOIGGSA-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'}

Analyze [(E)-3-chloroprop-1-enyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-3-chloroprop-1-enyl]phosphonic acid?
The IUPAC name of [(E)-3-chloroprop-1-enyl]phosphonic acid (CID 19738169) is [(E)-3-chloroprop-1-enyl]phosphonic acid.
What is the SMILES notation for [(E)-3-chloroprop-1-enyl]phosphonic acid?
The canonical SMILES for [(E)-3-chloroprop-1-enyl]phosphonic acid is O=P(O)(O)/C=C/CCl.
What is the InChIKey of [(E)-3-chloroprop-1-enyl]phosphonic acid?
The InChIKey is PTACRTFOLMEUBG-HNQUOIGGSA-N. The full InChI is InChI=1S/C3H6ClO3P/c4-2-1-3-8(5,6)7/h1,3H,2H2,(H2,5,6,7)/b3-1+.
What are the key properties of [(E)-3-chloroprop-1-enyl]phosphonic acid?
[(E)-3-chloroprop-1-enyl]phosphonic 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 [(E)-3-chloroprop-1-enyl]phosphonic acid is sourced from PubChem (CID 19738169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).