3-(trifluoromethoxy)benzene-1-sulfonamide

• ChemBase ID: 23899
• Molecular Formular: C7H6F3NO3S
• Molecular Mass: 241.1876496
• Monoisotopic Mass: 241.00204872
• SMILES: c1(cc(ccc1)OC(F)(F)F)S(=O)(=O)N
• Canonical SMILES: FC(Oc1cccc(c1)S(=O)(=O)N)(F)F
• InChI: InChI=1S/C7H6F3NO3S/c8-7(9,10)14-5-2-1-3-6(4-5)15(11,12)13/h1-4H,(H2,11,12,13)
• InChIKey: PPKQBZLWPZIXOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethoxy)benzene-1-sulfonamide
• IUPAC Traditional name: 3-(trifluoromethoxy)benzenesulfonamide
• Synonyms: 3-(Trifluoromethoxy)benzenesulfonamide; 3-(Trifluoromethoxy)benzenesulphonamide; 3-(Trifluoromethoxy)benzenesulfonamide, JRD; 3-(三氟甲氧基)苯磺酰胺, JRD

Database IDs

• CAS Number: 503179-70-2
• MDL Number: MFCD03094233
• PubChem SID: 160987206
• PubChem CID: 2778304

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 2.0103755
• LogD (pH = 7.4): 2.0093794
• Log P: 2.0103881
• Molar Refractivity: 41.2862 cm^3
• Polarizability: 17.814064 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.98076
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 100-101°C; 100-103°C

Safety Information

• Storage Warning: IRRITANT; 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%