3-fluoro-4-methanesulfonylaniline

• ChemBase ID: 98867
• Molecular Formular: C7H8FNO2S
• Molecular Mass: 189.2073232
• Monoisotopic Mass: 189.02597772
• SMILES: Nc1cc(c(cc1)S(=O)(=O)C)F
• Canonical SMILES: Nc1ccc(c(c1)F)S(=O)(=O)C
• InChI: InChI=1S/C7H8FNO2S/c1-12(10,11)7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3
• InChIKey: WSARYNAINPBAEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-methanesulfonylaniline
• IUPAC Traditional name: 3-fluoro-4-methanesulfonylaniline
• Synonyms: 1-Amino-3-fluoro-4-(methylsulphonyl)benzene; 3-Fluoro-4-(methylsulphonyl)aniline; 3-fluoro-4-methanesulfonylaniline; 3-fluoro-4-(methylsulfonyl)aniline

Database IDs

• CAS Number: 252561-34-5
• MDL Number: MFCD09264555
• PubChem SID: 162085212
• PubChem CID: 22316609

CALCULATED PROPERTIES

• Acid pKa: 19.615091
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12731637
• LogD (pH = 7.4): 0.12733017
• Log P: 0.12733035
• Molar Refractivity: 44.9784 cm^3
• Polarizability: 17.215902 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C; 117-118.4°C
• Hydrophobicity(logP): 0.253

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold

Product Information

• Purity: 95%