2-methoxy-5-trifluoromethanesulfonylaniline

• ChemBase ID: 267262
• Molecular Formular: C8H8F3NO3S
• Molecular Mass: 255.2142296
• Monoisotopic Mass: 255.01769878
• SMILES: S(=O)(=O)(C(F)(F)F)c1cc(c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1N)S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C8H8F3NO3S/c1-15-7-3-2-5(4-6(7)12)16(13,14)8(9,10)11/h2-4H,12H2,1H3
• InChIKey: PLESGWQBPARRQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-trifluoromethanesulfonylaniline
• IUPAC Traditional name: 2-methoxy-5-trifluoromethanesulfonylaniline
• Synonyms: 2-methoxy-5-(trifluoromethane)sulfonylaniline

Database IDs

• MDL Number: MFCD00523774
• PubChem SID: 164323172
• PubChem CID: 825457

CALCULATED PROPERTIES

• Acid pKa: 19.813148
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9352642
• LogD (pH = 7.4): 1.9353665
• Log P: 1.9353678
• Molar Refractivity: 51.0552 cm^3
• Polarizability: 19.591105 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.369

Product Information

• Purity: 95%