3-nitrobenzene-1-sulfonyl fluoride

• ChemBase ID: 94428
• Molecular Formular: C6H4FNO4S
• Molecular Mass: 205.1636632
• Monoisotopic Mass: 204.98450683
• SMILES: S(=O)(=O)(c1cccc(c1)[N+](=O)[O-])F
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)S(=O)(=O)F
• InChI: InChI=1S/C6H4FNO4S/c7-13(11,12)6-3-1-2-5(4-6)8(9)10/h1-4H
• InChIKey: CWFLJNDQTKMBAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitrobenzene-1-sulfonyl fluoride
• IUPAC Traditional name: 3-nitrobenzenesulfonyl fluoride
• Synonyms: 3-Nitrobenzenesulphonyl fluoride 97%

Database IDs

• CAS Number: 349-78-0
• MDL Number: MFCD00024845
• PubChem SID: 162081082
• PubChem CID: 67683

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5719438
• LogD (pH = 7.4): 1.5719438
• Log P: 1.5719438
• Molar Refractivity: 42.9419 cm^3
• Polarizability: 16.357536 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic