3-fluoro-4-methylbenzene-1-sulfonamide

• ChemBase ID: 98358
• Molecular Formular: C7H8FNO2S
• Molecular Mass: 189.2073232
• Monoisotopic Mass: 189.02597772
• SMILES: Fc1c(ccc(c1)S(=O)(=O)N)C
• Canonical SMILES: Cc1ccc(cc1F)S(=O)(=O)N
• InChI: InChI=1S/C7H8FNO2S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,1H3,(H2,9,10,11)
• InChIKey: IJEDLYZMLJORCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-fluoro-4-methylbenzenesulfonamide
• Synonyms: 3-Fluoro-4-methylbenzenesulfonamide; 3-Fluoro-4-methylbenzenesulphonamide; 3-氟-4-甲基苯磺酰胺

Database IDs

• CAS Number: 329909-29-7
• MDL Number: MFCD02710419
• PubChem SID: 24879626; 162084796
• PubChem CID: 2064138

CALCULATED PROPERTIES

• Acid pKa: 9.672161
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.235374
• LogD (pH = 7.4): 1.2333499
• Log P: 1.2354
• Molar Refractivity: 43.4735 cm^3
• Polarizability: 17.140871 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-134 °C(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: FC6H3(CH3)SO2NH2

DETAILS

Sigma Aldrich - 559644

Packaging
1 g in glass bottle