3,5-difluorobenzene-1-sulfonamide

• ChemBase ID: 1850
• Molecular Formular: C6H5F2NO2S
• Molecular Mass: 193.1712064
• Monoisotopic Mass: 193.00090585
• SMILES: NS(=O)(=O)c1cc(F)cc(F)c1
• Canonical SMILES: Fc1cc(cc(c1)F)S(=O)(=O)N
• InChI: InChI=1S/C6H5F2NO2S/c7-4-1-5(8)3-6(2-4)12(9,10)11/h1-3H,(H2,9,10,11)
• InChIKey: MKQPOVUFDWKPNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluorobenzene-1-sulfonamide
• IUPAC Traditional name: 3,5-difluorobenzenesulfonamide
• Synonyms: 3,5-Difluorobenzenesulphonamide; 3,5-Difluorobenzenesulfonamide; 3,5-Difluorobenzenesulfonamide; 3,5-二氟苯磺胺; 3,5-二氟苯磺酰胺

Database IDs

• CAS Number: 140480-89-3
• MDL Number: MFCD02091379
• Beilstein Number: 5333160
• PubChem SID: 160965305; 24879622; 46506239
• PubChem CID: 446275

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.591113
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8643687
• LogD (pH = 7.4): 0.8407534
• Log P: 0.86468047
• Molar Refractivity: 38.6487 cm^3
• Polarizability: 15.2484865 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.01
• LOG S: -1.95
• Solubility (Water): 2.18e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 157-161 °C(lit.); 157-161°C; 157-161°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

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

DETAILS

DrugBank - DB02087

Drug information: experimental

Sigma Aldrich - 559563

Packaging
1 g in glass bottle