3-(difluoromethyl)-4-methanesulfonylaniline hydrochloride

• ChemBase ID: 247182
• Molecular Formular: C8H10ClF2NO2S
• Molecular Mass: 257.6853064
• Monoisotopic Mass: 257.00888369
• SMILES: S(=O)(=O)(c1c(C(F)F)cc(cc1)N)C.Cl
• Canonical SMILES: Nc1ccc(c(c1)C(F)F)S(=O)(=O)C.Cl
• InChI: InChI=1S/C8H9F2NO2S.ClH/c1-14(12,13)7-3-2-5(11)4-6(7)8(9)10;/h2-4,8H,11H2,1H3;1H
• InChIKey: PUHLFMAJQACXFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethyl)-4-methanesulfonylaniline hydrochloride
• IUPAC Traditional name: 3-(difluoromethyl)-4-methanesulfonylaniline hydrochloride
• Synonyms: 3-(difluoromethyl)-4-methanesulfonylaniline hydrochloride

Database IDs

• PubChem SID: 164303092
• PubChem CID: 71758162

CALCULATED PROPERTIES

• Acid pKa: 19.704554
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37368757
• LogD (pH = 7.4): 0.37371603
• Log P: 0.37371638
• Molar Refractivity: 49.846 cm^3
• Polarizability: 18.893957 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 0.169

Product Information

• Purity: 95%