2-chloro-5-trifluoromethanesulfonylaniline

• ChemBase ID: 100218
• Molecular Formular: C7H5ClF3NO2S
• Molecular Mass: 259.6333096
• Monoisotopic Mass: 258.96816175
• SMILES: Nc1c(ccc(c1)S(=O)(=O)C(F)(F)F)Cl
• Canonical SMILES: Clc1ccc(cc1N)S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C7H5ClF3NO2S/c8-5-2-1-4(3-6(5)12)15(13,14)7(9,10)11/h1-3H,12H2
• InChIKey: LFJIQKFDVYCHCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-trifluoromethanesulfonylaniline
• IUPAC Traditional name: 2-chloro-5-trifluoromethanesulfonylaniline
• Synonyms: 2-Chloro-5-(trifluoromethylsulphonyl)aniline; 2-chloro-5-(trifluoromethane)sulfonylaniline

Database IDs

• MDL Number: MFCD00182674
• PubChem SID: 162086907
• PubChem CID: 2063296

CALCULATED PROPERTIES

• Acid pKa: 18.936514
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6970792
• LogD (pH = 7.4): 2.6970837
• Log P: 2.6970837
• Molar Refractivity: 49.3968 cm^3
• Polarizability: 19.046139 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.805

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%