3-amino-4-fluoro-N,N-dimethylbenzene-1-sulfonamide

• ChemBase ID: 278310
• Molecular Formular: C8H11FN2O2S
• Molecular Mass: 218.2485432
• Monoisotopic Mass: 218.05252682
• SMILES: S(=O)(=O)(c1cc(c(cc1)F)N)N(C)C
• Canonical SMILES: Fc1ccc(cc1N)S(=O)(=O)N(C)C
• InChI: InChI=1S/C8H11FN2O2S/c1-11(2)14(12,13)6-3-4-7(9)8(10)5-6/h3-5H,10H2,1-2H3
• InChIKey: GOWSLAFSAAHMOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-fluoro-N,N-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-fluoro-N,N-dimethylbenzenesulfonamide
• Synonyms: 3-amino-4-fluoro-N,N-dimethylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD09900555
• PubChem SID: 164334220
• PubChem CID: 24270660

CALCULATED PROPERTIES

• Acid pKa: 17.163393
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3403994
• LogD (pH = 7.4): 0.34040463
• Log P: 0.3404047
• Molar Refractivity: 52.9261 cm^3
• Polarizability: 20.198854 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 0.771

Product Information

• Purity: 95%