2-(phosphooxy)benzoate

• ChemBase ID: 3940
• Molecular Formular: C7H4O5P-
• Molecular Mass: 199.077421
• Monoisotopic Mass: 198.97963486
• SMILES: [O-]C(=O)c1ccccc1OP(=O)=O
• Canonical SMILES: O=P(=O)Oc1ccccc1C(=O)[O-]
• InChI: InChI=1S/C7H5O5P/c8-7(9)5-3-1-2-4-6(5)12-13(10)11/h1-4H,(H,8,9)/p-1
• InChIKey: CEHNRTFNHMGQGW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phosphooxy)benzoate
• IUPAC Traditional name: 2-(phosphooxy)benzoate
• Synonyms: 2-[(Dioxidophosphino)Oxy]Benzoate

Database IDs

• PubChem SID: 160967375; 46508745
• PubChem CID: 5287483; 6398365

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3293648
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1430504
• LogD (pH = 7.4): -2.5152214
• Log P: 1.0173
• Molar Refractivity: 54.6396 cm^3
• Polarizability: 16.585705 Å^3
• Polar Surface Area: 83.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.34
• LOG S: -1.24
• Solubility (Water): 1.37e+01 g/l

DETAILS

DrugBank - DB04340

Drug information: experimental