5-fluoro-2-methanesulfonylaniline

• ChemBase ID: 22470
• Molecular Formular: C7H8FNO2S
• Molecular Mass: 189.2073232
• Monoisotopic Mass: 189.02597772
• SMILES: Nc1c(ccc(c1)F)S(=O)(=O)C
• Canonical SMILES: Fc1ccc(c(c1)N)S(=O)(=O)C
• InChI: InChI=1S/C7H8FNO2S/c1-12(10,11)7-3-2-5(8)4-6(7)9/h2-4H,9H2,1H3
• InChIKey: FTVFGNHBSCURJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-methanesulfonylaniline
• IUPAC Traditional name: 5-fluoro-2-methanesulfonylaniline
• Synonyms: 5-Fluoro-2-methylsulfonylaniline; 5-fluoro-2-methanesulfonylaniline

Database IDs

• CAS Number: 1000339-65-0
• MDL Number: MFCD09264538
• PubChem SID: 160985777
• PubChem CID: 22567345

CALCULATED PROPERTIES

• Acid pKa: 16.31308
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12732916
• LogD (pH = 7.4): 0.12733033
• Log P: 0.12733035
• Molar Refractivity: 44.9784 cm^3
• Polarizability: 17.216492 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.053

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%