2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethane-1-sulfonyl fluoride

• ChemBase ID: 252042
• Molecular Formular: C10H8FNO4S
• Molecular Mass: 257.2382232
• Monoisotopic Mass: 257.01580696
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCS(=O)(=O)F
• Canonical SMILES: O=C1N(CCS(=O)(=O)F)C(=O)c2c1cccc2
• InChI: InChI=1S/C10H8FNO4S/c11-17(15,16)6-5-12-9(13)7-3-1-2-4-8(7)10(12)14/h1-4H,5-6H2
• InChIKey: XLFCXOFNSPMDND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethane-1-sulfonyl fluoride
• IUPAC Traditional name: 2-(1,3-dioxoisoindol-2-yl)ethanesulfonyl fluoride
• Synonyms: 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethanesulfonyl fluoride

Database IDs

• MDL Number: MFCD00434911
• PubChem SID: 164307952
• PubChem CID: 3095827

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.41519687
• LogD (pH = 7.4): 0.41519687
• Log P: 0.41519687
• Molar Refractivity: 57.8345 cm^3
• Polarizability: 21.967997 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.306

Product Information

• Purity: 95%