2,6-difluorobenzene-1-sulfonamide

• ChemBase ID: 2964
• Molecular Formular: C6H5F2NO2S
• Molecular Mass: 193.1712064
• Monoisotopic Mass: 193.00090585
• SMILES: NS(=O)(=O)c1c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1S(=O)(=O)N)F
• InChI: InChI=1S/C6H5F2NO2S/c7-4-2-1-3-5(8)6(4)12(9,10)11/h1-3H,(H2,9,10,11)
• InChIKey: RVVVGGCOFWWDEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluorobenzene-1-sulfonamide
• IUPAC Traditional name: @2,6-difluorobenzenesulfonamide; 2,6-difluorobenzenesulfonamide
• Synonyms: 2,6-Difluorobenzenesulfonamide; 2,6-Difluorobenzenesulphonamide; 2,6-Difluorobenzenesulfonamide; 2,6-二氟苯磺酰胺

Database IDs

• CAS Number: 60230-37-7
• MDL Number: MFCD00729101
• PubChem SID: 160966411; 24878626; 46508320
• PubChem CID: 446274

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.359439
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8594029
• LogD (pH = 7.4): 0.5941276
• Log P: 0.86468047
• Molar Refractivity: 38.6487 cm^3
• Polarizability: 15.250528 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.24
• LOG S: -2.08
• Solubility (Water): 1.62e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 187-191 °C(lit.); 188-192°C; 192-194°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
• 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 - DB03270

Drug information: experimental

Sigma Aldrich - 542709

Packaging
1, 5 g in glass bottle