2-(4-acetyl-3-fluorobenzenesulfonyl)acetic acid

• ChemBase ID: 274885
• Molecular Formular: C10H9FO5S
• Molecular Mass: 260.2388632
• Monoisotopic Mass: 260.01547261
• SMILES: S(=O)(=O)(CC(=O)O)c1cc(c(cc1)C(=O)C)F
• Canonical SMILES: OC(=O)CS(=O)(=O)c1ccc(c(c1)F)C(=O)C
• InChI: InChI=1S/C10H9FO5S/c1-6(12)8-3-2-7(4-9(8)11)17(15,16)5-10(13)14/h2-4H,5H2,1H3,(H,13,14)
• InChIKey: FIZDULYEXVJKPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetyl-3-fluorobenzenesulfonyl)acetic acid
• IUPAC Traditional name: (4-acetyl-3-fluorobenzenesulfonyl)acetic acid
• Synonyms: 2-[(4-acetyl-3-fluorobenzene)sulfonyl]acetic acid

Database IDs

• MDL Number: MFCD18917275
• PubChem SID: 164330795
• PubChem CID: 54593413

CALCULATED PROPERTIES

• Acid pKa: 2.7487051
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2366657
• LogD (pH = 7.4): -3.0493963
• Log P: 0.44845477
• Molar Refractivity: 56.5164 cm^3
• Polarizability: 22.328167 Å^3
• Polar Surface Area: 88.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 0.047

Product Information

• Purity: 95%