2-fluoro-6-methanesulfonylaniline

• ChemBase ID: 244151
• Molecular Formular: C7H8FNO2S
• Molecular Mass: 189.2073232
• Monoisotopic Mass: 189.02597772
• SMILES: S(=O)(=O)(c1c(c(F)ccc1)N)C
• Canonical SMILES: Fc1cccc(c1N)S(=O)(=O)C
• InChI: InChI=1S/C7H8FNO2S/c1-12(10,11)6-4-2-3-5(8)7(6)9/h2-4H,9H2,1H3
• InChIKey: VWKLVECIQHBNKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-methanesulfonylaniline
• IUPAC Traditional name: 2-fluoro-6-methanesulfonylaniline
• Synonyms: 2-fluoro-6-methanesulfonylaniline

Database IDs

• MDL Number: MFCD12149448
• PubChem SID: 164300061
• PubChem CID: 21161306

CALCULATED PROPERTIES

• Acid pKa: 13.73008
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12733033
• LogD (pH = 7.4): 0.12733015
• Log P: 0.12733035
• Molar Refractivity: 44.9784 cm^3
• Polarizability: 17.218246 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.973

Product Information

• Purity: 95%