2-(4-fluorobenzenesulfonyl)acetic acid

• ChemBase ID: 114699
• Molecular Formular: C8H7FO4S
• Molecular Mass: 218.2021832
• Monoisotopic Mass: 218.00490792
• SMILES: S(=O)(=O)(CC(=O)O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)CS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C8H7FO4S/c9-6-1-3-7(4-2-6)14(12,13)5-8(10)11/h1-4H,5H2,(H,10,11)
• InChIKey: CMEDGBAZGURHOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorobenzenesulfonyl)acetic acid
• IUPAC Traditional name: (4-fluorobenzenesulfonyl)acetic acid
• Synonyms: (4-Fluoro-benzenesulfonyl)-acetic acid

Database IDs

• CAS Number: 383-38-0
• MDL Number: MFCD06208191
• PubChem SID: 162099649
• PubChem CID: 128125

CALCULATED PROPERTIES

• Acid pKa: 2.706311
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8303205
• LogD (pH = 7.4): -2.609889
• Log P: 0.8908073
• Molar Refractivity: 46.1136 cm^3
• Polarizability: 18.555622 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.762

Product Information

• Purity: 95+%