4-{[4-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-sulfonamide

• ChemBase ID: 93072
• Molecular Formular: C12H9F3N2O3S
• Molecular Mass: 318.2716696
• Monoisotopic Mass: 318.02859782
• SMILES: n1ccc(cc1Oc1ccc(cc1)S(=O)(=O)N)C(F)(F)F
• Canonical SMILES: FC(c1ccnc(c1)Oc1ccc(cc1)S(=O)(=O)N)(F)F
• InChI: InChI=1S/C12H9F3N2O3S/c13-12(14,15)8-5-6-17-11(7-8)20-9-1-3-10(4-2-9)21(16,18)19/h1-7H,(H2,16,18,19)
• InChIKey: ZAYPIQKGAVDLTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-sulfonamide
• IUPAC Traditional name: 4-{[4-(trifluoromethyl)pyridin-2-yl]oxy}benzenesulfonamide
• Synonyms: 2-(4-Sulphamoylphenoxy)-4-(trifluoromethyl)pyridine; 4-{[4-(Trifluoromethyl)pyridin-2-yl]oxy}benzenesulphonamide

Database IDs

• PubChem SID: 162104887
• PubChem CID: 51342016

CALCULATED PROPERTIES

• Acid pKa: 10.35253
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3341322
• LogD (pH = 7.4): 2.3337677
• Log P: 2.3341973
• Molar Refractivity: 68.587 cm^3
• Polarizability: 26.337376 Å^3
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant