2-fluoro-5-methanesulfonylaniline

• ChemBase ID: 10244
• Molecular Formular: C7H8FNO2S
• Molecular Mass: 189.2073232
• Monoisotopic Mass: 189.02597772
• SMILES: c1c(ccc(c1N)F)S(=O)(=O)C
• Canonical SMILES: Fc1ccc(cc1N)S(=O)(=O)C
• InChI: InChI=1S/C7H8FNO2S/c1-12(10,11)5-2-3-6(8)7(9)4-5/h2-4H,9H2,1H3
• InChIKey: NUBPBOIRQMDMNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-methanesulfonylaniline
• IUPAC Traditional name: 2-fluoro-5-methanesulfonylaniline
• Synonyms: 2-Fluoro-5-(methylsulfonyl)aniline; 2-Fluoro-5-(methylsulphonyl)aniline

Database IDs

• CAS Number: 395090-68-3; 387358-51-2
• MDL Number: MFCD01941314
• PubChem SID: 160973551
• PubChem CID: 2774637

CALCULATED PROPERTIES

• Acid pKa: 17.294645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12732506
• LogD (pH = 7.4): 0.12733027
• Log P: 0.12733035
• Molar Refractivity: 44.9784 cm^3
• Polarizability: 17.21605 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C; 70-72°C
• Hydrophobicity(logP): 0.173

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%