3-chloroprop-1-enylphosphonic acid

C3H6ClO3P — CID 54206738

IUPAC3-chloroprop-1-enylphosphonic acid
SMILESO=P(O)(O)C=CCCl
InChIInChI=1S/C3H6ClO3P/c4-2-1-3-8(5,6)7/h1,3H,2H2,(H2,5,6,7)
InChIKeyPTACRTFOLMEUBG-UHFFFAOYSA-N
MW156.50 g/mol
LogP0.92
Rot. Bonds2

About 3-chloroprop-1-enylphosphonic acid

3-chloroprop-1-enylphosphonic acid (PubChem CID 54206738) has the molecular formula C3H6ClO3P and a molecular weight of 156.50 g/mol. Its IUPAC name is 3-chloroprop-1-enylphosphonic acid.

Molecular Properties

Compound Name3-chloroprop-1-enylphosphonic acid
PubChem CID54206738
Molecular FormulaC3H6ClO3P
Molecular Weight156.50 g/mol
Exact Mass155.97
IUPAC Name3-chloroprop-1-enylphosphonic acid
SMILESO=P(O)(O)C=CCCl
InChIInChI=1S/C3H6ClO3P/c4-2-1-3-8(5,6)7/h1,3H,2H2,(H2,5,6,7)
InChIKeyPTACRTFOLMEUBG-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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Related Compounds

2-Chloro-3-butenylphosphonic acid
CID 20386173
2-Chloroethylene phosphonic acid
CID 129672241
Chlorovinylphosphonic acid
CID 129769699
2,4-Dichloro-2-butenylphosphonic acid
CID 129811389
2-Chloretyl phosphonic acid
CID 129830181
[(E)-3-chloroprop-1-enyl]phosphonic acid
CID 19738169
2-Chlorobuta-1,3-dienylphosphonic acid
CID 54149522
3-Chloroprop-1-en-2-ylphosphonic acid
CID 56698107
1-Chlorobut-3-enyl-hydroxy-oxophosphanium
CID 57100888
(3-Chloroprop-2-en-1-yl)phosphonic acid
CID 71372368
2-Chloroprop-2-enylphosphonic acid
CID 85900603
1-Chloroprop-2-enylphosphonic acid
CID 87163674

Frequently Asked Questions

What is the IUPAC name of 3-chloroprop-1-enylphosphonic acid?
The IUPAC name of 3-chloroprop-1-enylphosphonic acid (CID 54206738) is 3-chloroprop-1-enylphosphonic acid.
What is the SMILES notation for 3-chloroprop-1-enylphosphonic acid?
The canonical SMILES for 3-chloroprop-1-enylphosphonic acid is O=P(O)(O)C=CCCl.
What is the InChIKey of 3-chloroprop-1-enylphosphonic acid?
The InChIKey is PTACRTFOLMEUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6ClO3P/c4-2-1-3-8(5,6)7/h1,3H,2H2,(H2,5,6,7).
What are the key properties of 3-chloroprop-1-enylphosphonic acid?
3-chloroprop-1-enylphosphonic 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-enylphosphonic acid is sourced from PubChem (CID 54206738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).