3,3-dichloro-2-(phosphonomethyl)prop-2-enoic acid

• ChemBase ID: 3921
• Molecular Formular: C4H5Cl2O5P
• Molecular Mass: 234.959261
• Monoisotopic Mass: 233.92516525
• SMILES: OC(=O)C(=C(Cl)Cl)CP(=O)(O)O
• Canonical SMILES: ClC(=C(C(=O)O)CP(=O)(O)O)Cl
• InChI: InChI=1S/C4H5Cl2O5P/c5-3(6)2(4(7)8)1-12(9,10)11/h1H2,(H,7,8)(H2,9,10,11)
• InChIKey: IBGSKYLUHGAGLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dichloro-2-(phosphonomethyl)prop-2-enoic acid
• IUPAC Traditional name: C4H5cl2O5P
• Synonyms: 3,3-Dichloro-2-Phosphonomethyl-Acrylic Acid

Database IDs

• PubChem SID: 46508547; 160967356
• PubChem CID: 367584

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7147917
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.635051
• LogD (pH = 7.4): -6.0214543
• Log P: -0.2089386
• Molar Refractivity: 52.8633 cm^3
• Polarizability: 16.881805 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.53
• LOG S: -1.64
• Solubility (Water): 5.36e+00 g/l

DETAILS

DrugBank - DB04317

Drug information: experimental