1-(ethanesulfonyl)-2-fluorobenzene

• ChemBase ID: 258640
• Molecular Formular: C8H9FO2S
• Molecular Mass: 188.2192632
• Monoisotopic Mass: 188.03072875
• SMILES: S(=O)(=O)(c1c(F)cccc1)CC
• Canonical SMILES: CCS(=O)(=O)c1ccccc1F
• InChI: InChI=1S/C8H9FO2S/c1-2-12(10,11)8-6-4-3-5-7(8)9/h3-6H,2H2,1H3
• InChIKey: SEKKLXBUQRMFFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethanesulfonyl)-2-fluorobenzene
• IUPAC Traditional name: 1-(ethanesulfonyl)-2-fluorobenzene
• Synonyms: 1-(ethanesulfonyl)-2-fluorobenzene

Database IDs

• MDL Number: MFCD20141859
• PubChem SID: 164314550
• PubChem CID: 56828011

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4652535
• LogD (pH = 7.4): 1.4652535
• Log P: 1.4652535
• Molar Refractivity: 44.9436 cm^3
• Polarizability: 17.868484 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.299

Product Information

• Purity: 95%