3-fluoro-5-methylbenzene-1-sulfonamide

• ChemBase ID: 237494
• Molecular Formular: C7H8FNO2S
• Molecular Mass: 189.2073232
• Monoisotopic Mass: 189.02597772
• SMILES: S(=O)(=O)(c1cc(cc(c1)C)F)N
• Canonical SMILES: Cc1cc(F)cc(c1)S(=O)(=O)N
• InChI: InChI=1S/C7H8FNO2S/c1-5-2-6(8)4-7(3-5)12(9,10)11/h2-4H,1H3,(H2,9,10,11)
• InChIKey: RMTMZIARFLDIKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-fluoro-5-methylbenzenesulfonamide
• Synonyms: 3-fluoro-5-methylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD21785000
• PubChem SID: 164293404
• PubChem CID: 71755944

CALCULATED PROPERTIES

• Acid pKa: 9.449814
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2353567
• LogD (pH = 7.4): 1.2319862
• Log P: 1.2354
• Molar Refractivity: 43.4735 cm^3
• Polarizability: 17.13964 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 1.193

Product Information

• Purity: 95%