1-(2-aminoethoxy)-4-trifluoromethanesulfonylbenzene

• ChemBase ID: 244779
• Molecular Formular: C9H10F3NO3S
• Molecular Mass: 269.2408096
• Monoisotopic Mass: 269.03334885
• SMILES: S(=O)(=O)(C(F)(F)F)c1ccc(cc1)OCCN
• Canonical SMILES: NCCOc1ccc(cc1)S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C9H10F3NO3S/c10-9(11,12)17(14,15)8-3-1-7(2-4-8)16-6-5-13/h1-4H,5-6,13H2
• InChIKey: MREOPMZJNSWBQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-4-trifluoromethanesulfonylbenzene
• IUPAC Traditional name: 1-(2-aminoethoxy)-4-trifluoromethanesulfonylbenzene
• Synonyms: 1-(2-aminoethoxy)-4-trifluoromethanesulfonylbenzene

Database IDs

• MDL Number: MFCD17963037
• PubChem SID: 164300689
• PubChem CID: 62347704

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9045734
• LogD (pH = 7.4): 0.4853797
• Log P: 1.96731
• Molar Refractivity: 54.3046 cm^3
• Polarizability: 21.708216 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.156

Product Information

• Purity: 95%