5-(morpholine-4-sulfonyl)-2-(2,2,2-trifluoroethoxy)aniline

• ChemBase ID: 229935
• Molecular Formular: C12H15F3N2O4S
• Molecular Mass: 340.3187096
• Monoisotopic Mass: 340.07046263
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(c(OCC(F)(F)F)cc1)N
• Canonical SMILES: Nc1cc(ccc1OCC(F)(F)F)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C12H15F3N2O4S/c13-12(14,15)8-21-11-2-1-9(7-10(11)16)22(18,19)17-3-5-20-6-4-17/h1-2,7H,3-6,8,16H2
• InChIKey: XZUCQGGIQGWUAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholine-4-sulfonyl)-2-(2,2,2-trifluoroethoxy)aniline
• IUPAC Traditional name: 5-(morpholine-4-sulfonyl)-2-(2,2,2-trifluoroethoxy)aniline
• Synonyms: 5-(Morpholine-4-sulfonyl)-2-(2,2,2-trifluoro-ethoxy)-phenylamine

Database IDs

• MDL Number: MFCD03655927
• PubChem SID: 164285845
• PubChem CID: 3293528

CALCULATED PROPERTIES

• Acid pKa: 19.854696
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.77643037
• LogD (pH = 7.4): 0.7766248
• Log P: 0.7766273
• Molar Refractivity: 73.6975 cm^3
• Polarizability: 28.027039 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.077

Product Information

• Purity: 95%