1-fluoro-2-methanesulfinylbenzene

• ChemBase ID: 95031
• Molecular Formular: C7H7FOS
• Molecular Mass: 158.1932832
• Monoisotopic Mass: 158.02016406
• SMILES: S(=O)(c1c(cccc1)F)C
• Canonical SMILES: CS(=O)c1ccccc1F
• InChI: InChI=1S/C7H7FOS/c1-10(9)7-5-3-2-4-6(7)8/h2-5H,1H3
• InChIKey: WGHGBNPMKQBQQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-2-methanesulfinylbenzene
• IUPAC Traditional name: 1-fluoro-2-methanesulfinylbenzene
• Synonyms: 2-Fluorophenyl methyl sulphoxide

Database IDs

• MDL Number: MFCD03094198
• PubChem SID: 162081682
• PubChem CID: 2774727

CALCULATED PROPERTIES

• Acid pKa: 19.206171
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.8493624
• LogD (pH = 7.4): 0.8493624
• Log P: 0.8493624
• Molar Refractivity: 40.636 cm^3
• Polarizability: 15.448735 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant