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

• ChemBase ID: 254153
• Molecular Formular: C7H9FN2O2S
• Molecular Mass: 204.2219632
• Monoisotopic Mass: 204.03687676
• SMILES: S(=O)(=O)(Nc1cc(N)ccc1F)C
• Canonical SMILES: Fc1ccc(cc1NS(=O)(=O)C)N
• InChI: InChI=1S/C7H9FN2O2S/c1-13(11,12)10-7-4-5(9)2-3-6(7)8/h2-4,10H,9H2,1H3
• InChIKey: XIGXHSJWPYCKRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09050848
• PubChem SID: 164310063
• PubChem CID: 13796399

CALCULATED PROPERTIES

• Acid pKa: 7.0646467
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.35784745
• LogD (pH = 7.4): -0.7444568
• Log P: -0.339839
• Molar Refractivity: 47.658 cm^3
• Polarizability: 18.41258 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): -0.244

Product Information

• Purity: 95%