3,4-difluorobenzene-1-sulfonamide

• ChemBase ID: 9058
• Molecular Formular: C6H5F2NO2S
• Molecular Mass: 193.1712064
• Monoisotopic Mass: 193.00090585
• SMILES: c1c(c(cc(c1)S(=O)(=O)N)F)F
• Canonical SMILES: Fc1ccc(cc1F)S(=O)(=O)N
• InChI: InChI=1S/C6H5F2NO2S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,(H2,9,10,11)
• InChIKey: VFVVRYNJTGHAIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-difluorobenzene-1-sulfonamide
• IUPAC Traditional name: 3,4-difluorobenzenesulfonamide
• Synonyms: 3,4-Difluorobenzenesulfonamide; 3,4-Difluorobenzenesulphonamide; 3,4-Difluorobenzenesulfonamide; 3,4-difluorobenzene-1-sulfonamide; 3,4-二氟苯磺酰胺

Database IDs

• CAS Number: 108966-71-8
• MDL Number: MFCD00728800
• PubChem SID: 160972365; 24879623
• PubChem CID: 822865

CALCULATED PROPERTIES

• Acid pKa: 9.0194235
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8645641
• LogD (pH = 7.4): 0.85555995
• Log P: 0.86468047
• Molar Refractivity: 38.6487 cm^3
• Polarizability: 15.24587 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-93 °C(lit.); 89-93°C
• Hydrophobicity(logP): 0.854

Safety Information

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

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: F2C6H3SO2NH2

DETAILS

Sigma Aldrich - 559571

Packaging
1 g in glass bottle