1-(2-aminoethoxy)-4-trifluoromethanesulfonylbenzene hydrochloride

• ChemBase ID: 245550
• Molecular Formular: C9H11ClF3NO3S
• Molecular Mass: 305.7017496
• Monoisotopic Mass: 305.01002656
• SMILES: S(=O)(=O)(C(F)(F)F)c1ccc(cc1)OCCN.Cl
• Canonical SMILES: NCCOc1ccc(cc1)S(=O)(=O)C(F)(F)F.Cl
• InChI: InChI=1S/C9H10F3NO3S.ClH/c10-9(11,12)17(14,15)8-3-1-7(2-4-8)16-6-5-13;/h1-4H,5-6,13H2;1H
• InChIKey: NJWFKNMHJOGOKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144090
• PubChem SID: 164301460
• PubChem CID: 71757736

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

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 2.156

Product Information

• Purity: 95%