2-(4-fluorophenyl)ethane-1-sulfonic acid

• ChemBase ID: 52935
• Molecular Formular: C8H9FO3S
• Molecular Mass: 204.2186632
• Monoisotopic Mass: 204.02564337
• SMILES: c1c(ccc(c1)CCS(=O)(=O)O)F
• Canonical SMILES: Fc1ccc(cc1)CCS(=O)(=O)O
• InChI: InChI=1S/C8H9FO3S/c9-8-3-1-7(2-4-8)5-6-13(10,11)12/h1-4H,5-6H2,(H,10,11,12)
• InChIKey: PNIKRMYUGJUQJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)ethane-1-sulfonic acid
• IUPAC Traditional name: 2-(4-fluorophenyl)ethanesulfonic acid
• Synonyms: 2-(4-Fluorophenyl)ethanesulfonic acid

Database IDs

• CAS Number: 771468-53-2
• MDL Number: MFCD14708221
• PubChem SID: 162057698
• PubChem CID: 18756083

CALCULATED PROPERTIES

• Acid pKa: -1.5053792
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0287367
• LogD (pH = 7.4): -1.0287467
• Log P: 1.347652
• Molar Refractivity: 46.2393 cm^3
• Polarizability: 18.418173 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%