N-(2-fluorophenyl)propane-1-sulfonamide

• ChemBase ID: 242871
• Molecular Formular: C9H12FNO2S
• Molecular Mass: 217.2604832
• Monoisotopic Mass: 217.05727785
• SMILES: S(=O)(=O)(Nc1c(F)cccc1)CCC
• Canonical SMILES: CCCS(=O)(=O)Nc1ccccc1F
• InChI: InChI=1S/C9H12FNO2S/c1-2-7-14(12,13)11-9-6-4-3-5-8(9)10/h3-6,11H,2,7H2,1H3
• InChIKey: OHAWXAXSGPQHIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)propane-1-sulfonamide
• IUPAC Traditional name: N-(2-fluorophenyl)propane-1-sulfonamide
• Synonyms: N-(2-fluorophenyl)propane-1-sulfonamide

Database IDs

• MDL Number: MFCD16171973
• PubChem SID: 164298781
• PubChem CID: 60640812

CALCULATED PROPERTIES

• Acid pKa: 7.2539983
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5138928
• LogD (pH = 7.4): 1.2047805
• Log P: 1.5206065
• Molar Refractivity: 52.354 cm^3
• Polarizability: 20.883999 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32 - 34°C
• Hydrophobicity(logP): 1.898

Product Information

• Purity: 95%