2,5-bis(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 22250
• Molecular Formular: C8H5F6NO2S
• Molecular Mass: 293.1862192
• Monoisotopic Mass: 292.99451873
• SMILES: c1(c(ccc(c1)C(F)(F)F)C(F)(F)F)S(=O)(=O)N
• Canonical SMILES: NS(=O)(=O)c1cc(ccc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H5F6NO2S/c9-7(10,11)4-1-2-5(8(12,13)14)6(3-4)18(15,16)17/h1-3H,(H2,15,16,17)
• InChIKey: KQNPHVUXUGXXCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-bis(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 2,5-bis(trifluoromethyl)benzenesulfonamide
• Synonyms: 2,5-Bis(trifluoromethyl)benzenesulfonamide; 2,5-Bis(trifluoromethyl)benzenesulfonamide; 2,5-二(三氟甲基)苯磺酰胺

Database IDs

• MDL Number: MFCD09475420
• PubChem SID: 160985557
• PubChem CID: 28306200

CALCULATED PROPERTIES

• Acid pKa: 8.76024
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3347623
• LogD (pH = 7.4): 2.3185835
• Log P: 2.3349736
• Molar Refractivity: 50.1633 cm^3
• Polarizability: 18.720604 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-148°C; 145-148°C

Safety Information

• Storage Warning: Air Sensitive; 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%