(2E)-2-phenyl-3-(phosphooxy)prop-2-enoate

• ChemBase ID: 2246
• Molecular Formular: C9H6O5P-
• Molecular Mass: 225.114701
• Monoisotopic Mass: 224.99528492
• SMILES: c1ccc(cc1)/C(=C\OP(=O)=O)/C(=O)[O-]
• Canonical SMILES: [O-]C(=O)/C(=C/OP(=O)=O)/c1ccccc1
• InChI: InChI=1S/C9H7O5P/c10-9(11)8(6-14-15(12)13)7-4-2-1-3-5-7/h1-6H,(H,10,11)/p-1/b8-6+
• InChIKey: WSMRUPUEYOBWRC-SOFGYWHQSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-phenyl-3-(phosphooxy)prop-2-enoate
• IUPAC Traditional name: (2E)-2-phenyl-3-(phosphooxy)prop-2-enoate
• Synonyms: (2z)-3-{[Oxido(Oxo)Phosphino]Oxy}-2-Phenylacrylate

Database IDs

• CAS Number: 2007-07-0
• PubChem SID: 160965699; 46506956
• PubChem CID: 46936412

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0983777
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5997963
• LogD (pH = 7.4): -1.8064629
• Log P: 1.7813
• Molar Refractivity: 63.0657 cm^3
• Polarizability: 20.036106 Å^3
• Polar Surface Area: 83.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.76
• LOG S: -3.06
• Solubility (Water): 2.10e-01 g/l

DETAILS

DrugBank - DB02514

Drug information: experimental