2-fluoro-4-methylbenzene-1-sulfonamide

• ChemBase ID: 285311
• Molecular Formular: C7H8FNO2S
• Molecular Mass: 189.2073232
• Monoisotopic Mass: 189.02597772
• SMILES: S(=O)(=O)(c1c(cc(cc1)C)F)N
• Canonical SMILES: Cc1ccc(c(c1)F)S(=O)(=O)N
• InChI: InChI=1S/C7H8FNO2S/c1-5-2-3-7(6(8)4-5)12(9,10)11/h2-4H,1H3,(H2,9,10,11)
• InChIKey: UXERBLNJMNMILD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 2-fluoro-4-methylbenzenesulfonamide
• Synonyms: 2-fluoro-4-methylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD09800666
• PubChem SID: 180670842
• PubChem CID: 19364451

CALCULATED PROPERTIES

• Acid pKa: 8.967871
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.235269
• LogD (pH = 7.4): 1.2251469
• Log P: 1.2354
• Molar Refractivity: 43.4735 cm^3
• Polarizability: 17.140642 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 1.193

Product Information

• Purity: 95%