2-phenylethane-1-sulfonyl fluoride

• ChemBase ID: 279307
• Molecular Formular: C8H9FO2S
• Molecular Mass: 188.2192632
• Monoisotopic Mass: 188.03072875
• SMILES: S(=O)(=O)(F)CCc1ccccc1
• Canonical SMILES: FS(=O)(=O)CCc1ccccc1
• InChI: InChI=1S/C8H9FO2S/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
• InChIKey: BXUZCKBEUHXHQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylethane-1-sulfonyl fluoride
• IUPAC Traditional name: 2-phenylethanesulfonyl fluoride
• Synonyms: 2-phenylethane-1-sulfonyl fluoride

Database IDs

• MDL Number: MFCD20233646
• PubChem SID: 164335217
• PubChem CID: 12409713

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.682757
• LogD (pH = 7.4): 1.682757
• Log P: 1.682757
• Molar Refractivity: 44.9596 cm^3
• Polarizability: 17.950989 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.153

Product Information

• Purity: 95%