2-(ethanesulfonyl)-1-fluoro-4-nitrobenzene

• ChemBase ID: 285539
• Molecular Formular: C8H8FNO4S
• Molecular Mass: 233.2168232
• Monoisotopic Mass: 233.01580696
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])ccc1F)CC
• Canonical SMILES: CCS(=O)(=O)c1cc(ccc1F)[N+](=O)[O-]
• InChI: InChI=1S/C8H8FNO4S/c1-2-15(13,14)8-5-6(10(11)12)3-4-7(8)9/h3-5H,2H2,1H3
• InChIKey: YFXSHURBWZGAHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethanesulfonyl)-1-fluoro-4-nitrobenzene
• IUPAC Traditional name: 2-(ethanesulfonyl)-1-fluoro-4-nitrobenzene
• Synonyms: 2-(ethanesulfonyl)-1-fluoro-4-nitrobenzene

Database IDs

• MDL Number: MFCD21602542
• PubChem SID: 180671070
• PubChem CID: 73994697

CALCULATED PROPERTIES

• Acid pKa: 19.996294
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4052377
• LogD (pH = 7.4): 1.4052377
• Log P: 1.4052377
• Molar Refractivity: 52.2683 cm^3
• Polarizability: 19.916296 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.23

Product Information

• Purity: 95%