1-fluoro-2,4-dimethanesulfonylbenzene

• ChemBase ID: 261682
• Molecular Formular: C8H9FO4S2
• Molecular Mass: 252.2830632
• Monoisotopic Mass: 251.99262899
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)C)ccc1F)C
• Canonical SMILES: Fc1ccc(cc1S(=O)(=O)C)S(=O)(=O)C
• InChI: InChI=1S/C8H9FO4S2/c1-14(10,11)6-3-4-7(9)8(5-6)15(2,12)13/h3-5H,1-2H3
• InChIKey: QVDXQKUCAQANJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-2,4-dimethanesulfonylbenzene
• IUPAC Traditional name: 1-fluoro-2,4-dimethanesulfonylbenzene
• Synonyms: 1-fluoro-2,4-dimethanesulfonylbenzene

Database IDs

• MDL Number: MFCD12912952
• PubChem SID: 164317592
• PubChem CID: 45791866

CALCULATED PROPERTIES

• Acid pKa: 19.295132
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.20343517
• LogD (pH = 7.4): -0.20343517
• Log P: -0.20343517
• Molar Refractivity: 54.2816 cm^3
• Polarizability: 22.155231 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): -0.31

Product Information

• Purity: 95%