2-(trifluoromethoxy)benzene-1-sulfonamide

• ChemBase ID: 29750
• Molecular Formular: C7H6F3NO3S
• Molecular Mass: 241.1876496
• Monoisotopic Mass: 241.00204872
• SMILES: c1(c(cccc1)OC(F)(F)F)S(=O)(=O)N
• Canonical SMILES: FC(Oc1ccccc1S(=O)(=O)N)(F)F
• InChI: InChI=1S/C7H6F3NO3S/c8-7(9,10)14-5-3-1-2-4-6(5)15(11,12)13/h1-4H,(H2,11,12,13)
• InChIKey: HIFGQHGWMTZMOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethoxy)benzene-1-sulfonamide
• IUPAC Traditional name: 2-(trifluoromethoxy)benzenesulfonamide
• Synonyms: 2-(Trifluoromethoxy)benzenesulfonamide; 2-(Trifluoromethoxy)benzenesulphonamide; 2-(Trifluoromethoxy)benzenesulfonamide; 2-(三氟甲氧基)苯磺酰胺

Database IDs

• CAS Number: 37526-59-3
• MDL Number: MFCD01320751
• PubChem SID: 160993057
• PubChem CID: 2777208

CALCULATED PROPERTIES

• Acid pKa: 9.49531
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0103493
• LogD (pH = 7.4): 2.0073123
• Log P: 2.0103881
• Molar Refractivity: 41.2862 cm^3
• Polarizability: 17.816532 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-125°C; 187-190°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%; 98%; 99%