N-(2-fluorophenyl)propane-2-sulfonamide

• ChemBase ID: 241230
• Molecular Formular: C9H12FNO2S
• Molecular Mass: 217.2604832
• Monoisotopic Mass: 217.05727785
• SMILES: S(=O)(=O)(Nc1c(F)cccc1)C(C)C
• Canonical SMILES: Fc1ccccc1NS(=O)(=O)C(C)C
• InChI: InChI=1S/C9H12FNO2S/c1-7(2)14(12,13)11-9-6-4-3-5-8(9)10/h3-7,11H,1-2H3
• InChIKey: REWVMDGXUQWIAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)propane-2-sulfonamide
• IUPAC Traditional name: N-(2-fluorophenyl)propane-2-sulfonamide
• Synonyms: N-(2-fluorophenyl)propane-2-sulfonamide

Database IDs

• MDL Number: MFCD20360141
• PubChem SID: 164297140
• PubChem CID: 63000526

CALCULATED PROPERTIES

• Acid pKa: 7.608627
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5638651
• LogD (pH = 7.4): 1.3873253
• Log P: 1.5668484
• Molar Refractivity: 52.3726 cm^3
• Polarizability: 20.883974 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 1.678

Product Information

• Purity: 95%