potassium {[4-(difluoromethoxy)phenyl]formamido}olate

• ChemBase ID: 231457
• Molecular Formular: C8H6F2KNO3
• Molecular Mass: 241.2332464
• Monoisotopic Mass: 240.99528118
• SMILES: C(=O)(c1ccc(OC(F)F)cc1)N[O-].[K+]
• Canonical SMILES: [O-]NC(=O)c1ccc(cc1)OC(F)F.[K+]
• InChI: InChI=1S/C8H6F2NO3.K/c9-8(10)14-6-3-1-5(2-4-6)7(12)11-13;/h1-4,8H,(H-,11,12,13);/q-1;+1
• InChIKey: MSYYNCKORVUHOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium {[4-(difluoromethoxy)phenyl]formamido}olate
• IUPAC Traditional name: potassium [4-(difluoromethoxy)phenyl]formamidoolate
• Synonyms: 4-Difluoromethoxy-N-hydroxy-benzamide

Database IDs

• MDL Number: MFCD09040336
• PubChem SID: 164287367
• PubChem CID: 43810388

CALCULATED PROPERTIES

• Acid pKa: 9.808845
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5897701
• LogD (pH = 7.4): 1.5881081
• Log P: 1.5897914
• Molar Refractivity: 42.2514 cm^3
• Polarizability: 15.792625 Å^3
• Polar Surface Area: 61.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.502

Product Information

• Purity: 95%