N-(2-amino-5-fluorophenyl)methanesulfonamide

• ChemBase ID: 246823
• Molecular Formular: C7H9FN2O2S
• Molecular Mass: 204.2219632
• Monoisotopic Mass: 204.03687676
• SMILES: S(=O)(=O)(Nc1cc(ccc1N)F)C
• Canonical SMILES: Nc1ccc(cc1NS(=O)(=O)C)F
• InChI: InChI=1S/C7H9FN2O2S/c1-13(11,12)10-7-4-5(8)2-3-6(7)9/h2-4,10H,9H2,1H3
• InChIKey: RWXSHEPMWDRBNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-amino-5-fluorophenyl)methanesulfonamide
• IUPAC Traditional name: N-(2-amino-5-fluorophenyl)methanesulfonamide
• Synonyms: N-(2-amino-5-fluorophenyl)methanesulfonamide

Database IDs

• MDL Number: MFCD18304141
• PubChem SID: 164302733
• PubChem CID: 63258122

CALCULATED PROPERTIES

• Acid pKa: 9.333282
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3419073
• LogD (pH = 7.4): -0.34435916
• Log P: -0.339839
• Molar Refractivity: 47.658 cm^3
• Polarizability: 18.412113 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 0.206

Product Information

• Purity: 95%