3-fluoro-N-methylbenzene-1-sulfonamide

• ChemBase ID: 260264
• Molecular Formular: C7H8FNO2S
• Molecular Mass: 189.2073232
• Monoisotopic Mass: 189.02597772
• SMILES: S(=O)(=O)(c1cc(F)ccc1)NC
• Canonical SMILES: CNS(=O)(=O)c1cccc(c1)F
• InChI: InChI=1S/C7H8FNO2S/c1-9-12(10,11)7-4-2-3-6(8)5-7/h2-5,9H,1H3
• InChIKey: JLPKZUKWVUXWMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-fluoro-N-methylbenzenesulfonamide
• Synonyms: 3-fluoro-N-methylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD09734182
• PubChem SID: 164316174
• PubChem CID: 16787422

CALCULATED PROPERTIES

• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.366206
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.94560224
• LogD (pH = 7.4): 0.9415204
• Log P: 0.9456546
• Molar Refractivity: 43.329 cm^3
• Polarizability: 17.210201 Å^3

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 1.366

Product Information

• Purity: 95%