[5-fluoro-2-(methanesulfonylmethyl)phenyl]methanamine

• ChemBase ID: 235454
• Molecular Formular: C9H12FNO2S
• Molecular Mass: 217.2604832
• Monoisotopic Mass: 217.05727785
• SMILES: S(=O)(=O)(Cc1c(cc(cc1)F)CN)C
• Canonical SMILES: NCc1cc(F)ccc1CS(=O)(=O)C
• InChI: InChI=1S/C9H12FNO2S/c1-14(12,13)6-7-2-3-9(10)4-8(7)5-11/h2-4H,5-6,11H2,1H3
• InChIKey: IPWCQBPDJGXGJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-fluoro-2-(methanesulfonylmethyl)phenyl]methanamine
• IUPAC Traditional name: [5-fluoro-2-(methanesulfonylmethyl)phenyl]methanamine
• Synonyms: [5-fluoro-2-(methanesulfonylmethyl)phenyl]methanamine

Database IDs

• MDL Number: MFCD20395382
• PubChem SID: 164291364
• PubChem CID: 64698268

CALCULATED PROPERTIES

• Acid pKa: 18.683247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0169518
• LogD (pH = 7.4): -1.6059552
• Log P: -0.15583904
• Molar Refractivity: 53.7524 cm^3
• Polarizability: 21.250158 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): -0.685

Product Information

• Purity: 95%