1-(ethenesulfonyl)-3-fluoro-5-nitrobenzene

• ChemBase ID: 269868
• Molecular Formular: C8H6FNO4S
• Molecular Mass: 231.2009432
• Monoisotopic Mass: 231.0001569
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])cc(c1)F)C=C
• Canonical SMILES: C=CS(=O)(=O)c1cc(F)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C8H6FNO4S/c1-2-15(13,14)8-4-6(9)3-7(5-8)10(11)12/h2-5H,1H2
• InChIKey: XNMQSWBUDAPJJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethenesulfonyl)-3-fluoro-5-nitrobenzene
• IUPAC Traditional name: 1-(ethenesulfonyl)-3-fluoro-5-nitrobenzene
• Synonyms: 1-(ethenesulfonyl)-3-fluoro-5-nitrobenzene

Database IDs

• MDL Number: MFCD12799924
• PubChem SID: 164325778
• PubChem CID: 50987296

CALCULATED PROPERTIES

• Acid pKa: 19.986502
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6285883
• LogD (pH = 7.4): 1.6285883
• Log P: 1.6285883
• Molar Refractivity: 51.1393 cm^3
• Polarizability: 19.661926 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 0.946

Product Information

• Purity: 95%