N-(2-fluoro-5-nitrophenyl)methanesulfonamide

• ChemBase ID: 42937
• Molecular Formular: C7H7FN2O4S
• Molecular Mass: 234.2048832
• Monoisotopic Mass: 234.01105593
• SMILES: S(=O)(=O)(Nc1cc([N+](=O)[O-])ccc1F)C
• Canonical SMILES: Fc1ccc(cc1NS(=O)(=O)C)[N+](=O)[O-]
• InChI: InChI=1S/C7H7FN2O4S/c1-15(13,14)9-7-4-5(10(11)12)2-3-6(7)8/h2-4,9H,1H3
• InChIKey: UDWKPLLNAQEMPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluoro-5-nitrophenyl)methanesulfonamide
• IUPAC Traditional name: N-(2-fluoro-5-nitrophenyl)methanesulfonamide
• Synonyms: N-(2-Fluoro-5-nitrophenyl)methanesulfonamide

Database IDs

• CAS Number: 123343-99-7
• MDL Number: MFCD01213923
• PubChem SID: 162047700
• PubChem CID: 4416401

CALCULATED PROPERTIES

• Acid pKa: 6.6237655
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40128937
• LogD (pH = 7.4): -0.18875888
• Log P: 0.42907113
• Molar Refractivity: 50.2823 cm^3
• Polarizability: 19.316689 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165 °C; 163-165°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%