3,4,5-trifluorobenzene-1-sulfonamide

• ChemBase ID: 24259
• Molecular Formular: C6H4F3NO2S
• Molecular Mass: 211.1616696
• Monoisotopic Mass: 210.99148403
• SMILES: c1(cc(c(c(c1)F)F)F)S(=O)(=O)N
• Canonical SMILES: Fc1c(F)cc(cc1F)S(=O)(=O)N
• InChI: InChI=1S/C6H4F3NO2S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2H,(H2,10,11,12)
• InChIKey: BIAGBHUIRSMWRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trifluorobenzene-1-sulfonamide
• IUPAC Traditional name: 3,4,5-trifluorobenzenesulfonamide
• Synonyms: 3,4,5-Trifluorobenzenesulfonamide; 3,4,5-Trifluorobenzenesulfonamide; 3,4,5-三氟苯磺酰胺

Database IDs

• CAS Number: 913472-55-6
• MDL Number: MFCD09800668
• PubChem SID: 160987566
• PubChem CID: 28306934

CALCULATED PROPERTIES

• Acid pKa: 8.234443
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0066739
• LogD (pH = 7.4): 0.9552353
• Log P: 1.0073824
• Molar Refractivity: 38.8651 cm^3
• Polarizability: 15.157171 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-126°C; 124-126°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• 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

Product Information

• Purity: 97%