4-fluoro-3-methanesulfonylaniline

• ChemBase ID: 94950
• Molecular Formular: C7H8FNO2S
• Molecular Mass: 189.2073232
• Monoisotopic Mass: 189.02597772
• SMILES: S(=O)(=O)(c1c(ccc(c1)N)F)C
• Canonical SMILES: Nc1ccc(c(c1)S(=O)(=O)C)F
• InChI: InChI=1S/C7H8FNO2S/c1-12(10,11)7-4-5(9)2-3-6(7)8/h2-4H,9H2,1H3
• InChIKey: SAWQEMZHEXISDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-methanesulfonylaniline
• IUPAC Traditional name: 4-fluoro-3-methanesulfonylaniline
• Synonyms: 5-Amino-2-fluorophenyl methyl sulphone; 4-Fluoro-3-(methylsulphonyl)aniline 98%; 4-fluoro-3-methanesulfonylaniline

Database IDs

• CAS Number: 914636-44-5
• MDL Number: MFCD08458080
• PubChem SID: 162081602
• PubChem CID: 26985427

CALCULATED PROPERTIES

• Acid pKa: 19.543743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1271594
• LogD (pH = 7.4): 0.12732819
• Log P: 0.12733035
• Molar Refractivity: 44.9784 cm^3
• Polarizability: 17.216614 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-101°C
• Hydrophobicity(logP): 0.253

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Light Sensitive/Keep Cold

Product Information

• Purity: 95%