4-fluoro-N-methylbenzene-1-sulfonamide

• ChemBase ID: 43562
• Molecular Formular: C7H8FNO2S
• Molecular Mass: 189.2073232
• Monoisotopic Mass: 189.02597772
• SMILES: S(=O)(=O)(c1ccc(cc1)F)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C7H8FNO2S/c1-9-12(10,11)7-4-2-6(8)3-5-7/h2-5,9H,1H3
• InChIKey: RDRBNXNITJCMPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-fluoro-N-methylbenzenesulfonamide
• Synonyms: 4-Fluoro-N-methylbenzenesulphonamide; 4-Fluoro-N-methylbenzenesulfonamide

Database IDs

• CAS Number: 433-14-7
• MDL Number: MFCD01211989
• PubChem SID: 162048325
• PubChem CID: 2440054

CALCULATED PROPERTIES

• Acid pKa: 9.770183
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.94563395
• LogD (pH = 7.4): 0.9440178
• Log P: 0.9456546
• Molar Refractivity: 43.329 cm^3
• Polarizability: 17.209482 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58 °C; 56-58°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%