3,3-dichloropropylphosphonic acid

C3H7Cl2O3P — CID 91996618

IUPAC3,3-dichloropropylphosphonic acid
SMILESO=P(O)(O)CCC(Cl)Cl
InChIInChI=1S/C3H7Cl2O3P/c4-3(5)1-2-9(6,7)8/h3H,1-2H2,(H2,6,7,8)
InChIKeyIUUAEZNVBFLGMR-UHFFFAOYSA-N
MW192.97 g/mol
LogP1.36
Rot. Bonds3

About 3,3-dichloropropylphosphonic acid

3,3-dichloropropylphosphonic acid (PubChem CID 91996618) has the molecular formula C3H7Cl2O3P and a molecular weight of 192.97 g/mol. Its IUPAC name is 3,3-dichloropropylphosphonic acid.

Molecular Properties

Compound Name3,3-dichloropropylphosphonic acid
PubChem CID91996618
Molecular FormulaC3H7Cl2O3P
Molecular Weight192.97 g/mol
Exact Mass191.95
IUPAC Name3,3-dichloropropylphosphonic acid
SMILESO=P(O)(O)CCC(Cl)Cl
InChIInChI=1S/C3H7Cl2O3P/c4-3(5)1-2-9(6,7)8/h3H,1-2H2,(H2,6,7,8)
InChIKeyIUUAEZNVBFLGMR-UHFFFAOYSA-N
XLogP1.36
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.97
LogP ≤ 51.36
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

(3-amino-3-hydroxypropyl)phosphonic acid
CID 57001099
(3-hydroxy-4-oxobutyl)phosphonic acid
CID 3016813
[(3S)-3-amino-4-hydroxybutyl]phosphonic acid
CID 89155767
4-chlorooctylphosphonic acid
CID 87857502
[1-(dibromoamino)-3-phosphonopropyl]phosphonic acid
CID 91376050
[(3R)-3,4-diamino-4-oxobutyl]phosphonic acid
CID 174557406
(3-amino-4-sulfanylbutyl)phosphonic acid
CID 10352382
2-hydroxy-4-phosphonobutanoic acid;methanol
CID 175009801
2-amino-4-phosphonobutanoate
CID 22605174
5-phosphonopentylphosphonic acid
CID 2773804
(1-amino-4-phosphonobutyl)phosphonic acid
CID 11075308
3-phosphonopropanoic acid;zirconium
CID 88720720

Frequently Asked Questions

What is the IUPAC name of 3,3-dichloropropylphosphonic acid?
The IUPAC name of 3,3-dichloropropylphosphonic acid (CID 91996618) is 3,3-dichloropropylphosphonic acid.
What is the SMILES notation for 3,3-dichloropropylphosphonic acid?
The canonical SMILES for 3,3-dichloropropylphosphonic acid is O=P(O)(O)CCC(Cl)Cl.
What is the InChIKey of 3,3-dichloropropylphosphonic acid?
The InChIKey is IUUAEZNVBFLGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7Cl2O3P/c4-3(5)1-2-9(6,7)8/h3H,1-2H2,(H2,6,7,8).
What are the key properties of 3,3-dichloropropylphosphonic acid?
3,3-dichloropropylphosphonic acid has a molecular weight of 192.97 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloropropylphosphonic acid is sourced from PubChem (CID 91996618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).