potassium 2-[(4-fluorophenyl)sulfanyl]acetate

• ChemBase ID: 241709
• Molecular Formular: C8H6FKO2S
• Molecular Mass: 224.2937432
• Monoisotopic Mass: 223.97096033
• SMILES: C(=O)([O-])CSc1ccc(F)cc1.[K+]
• Canonical SMILES: [O-]C(=O)CSc1ccc(cc1)F.[K+]
• InChI: InChI=1S/C8H7FO2S.K/c9-6-1-3-7(4-2-6)12-5-8(10)11;/h1-4H,5H2,(H,10,11);/q;+1/p-1
• InChIKey: BNLWWCVJORNRMT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-[(4-fluorophenyl)sulfanyl]acetate
• IUPAC Traditional name: potassium 2-[(4-fluorophenyl)sulfanyl]acetate
• Synonyms: potassium [(4-fluorophenyl)thio]acetate

Database IDs

• MDL Number: MFCD07311275
• PubChem SID: 164297619
• PubChem CID: 23670823

CALCULATED PROPERTIES

• Acid pKa: 3.5464656
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.036146596
• LogD (pH = 7.4): -1.4501668
• Log P: 1.9108143
• Molar Refractivity: 56.1026 cm^3
• Polarizability: 17.182522 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.904

Product Information

• Purity: 95%