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

• ChemBase ID: 242521
• Molecular Formular: C8H10FNO2S
• Molecular Mass: 203.2339032
• Monoisotopic Mass: 203.04162779
• SMILES: S(=O)(=O)(Nc1c(F)cccc1)CC
• Canonical SMILES: CCS(=O)(=O)Nc1ccccc1F
• InChI: InChI=1S/C8H10FNO2S/c1-2-13(11,12)10-8-6-4-3-5-7(8)9/h3-6,10H,2H2,1H3
• InChIKey: MRTGYFRQZQCITC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03381392
• PubChem SID: 164298431
• PubChem CID: 4693938

CALCULATED PROPERTIES

• Acid pKa: 7.3570533
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9927777
• LogD (pH = 7.4): 0.7265472
• Log P: 0.9980841
• Molar Refractivity: 47.83 cm^3
• Polarizability: 19.060663 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 1.369

Product Information

• Purity: 95%