3-[(2,4-difluorobenzenesulfonyl)methyl]aniline

• ChemBase ID: 276415
• Molecular Formular: C13H11F2NO2S
• Molecular Mass: 283.2937464
• Monoisotopic Mass: 283.04785604
• SMILES: S(=O)(=O)(c1c(cc(cc1)F)F)Cc1cc(N)ccc1
• Canonical SMILES: Fc1ccc(c(c1)F)S(=O)(=O)Cc1cccc(c1)N
• InChI: InChI=1S/C13H11F2NO2S/c14-10-4-5-13(12(15)7-10)19(17,18)8-9-2-1-3-11(16)6-9/h1-7H,8,16H2
• InChIKey: SQEBNLNLKCIDKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,4-difluorobenzenesulfonyl)methyl]aniline
• IUPAC Traditional name: 3-[(2,4-difluorobenzenesulfonyl)methyl]aniline
• Synonyms: 3-{[(2,4-difluorobenzene)sulfonyl]methyl}aniline

Database IDs

• MDL Number: MFCD12577702
• PubChem SID: 164332325
• PubChem CID: 43444064

CALCULATED PROPERTIES

• Acid pKa: 17.78702
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.140832
• LogD (pH = 7.4): 2.1466203
• Log P: 2.1466947
• Molar Refractivity: 69.7244 cm^3
• Polarizability: 26.455036 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 1.298

Product Information

• Purity: 95%