2-(1-oxo-1,2-dihydroisoquinolin-2-yl)ethane-1-sulfonyl fluoride

• ChemBase ID: 252154
• Molecular Formular: C11H10FNO3S
• Molecular Mass: 255.2654032
• Monoisotopic Mass: 255.03654241
• SMILES: S(=O)(=O)(CCn1c(=O)c2c(cc1)cccc2)F
• Canonical SMILES: O=c1n(ccc2c1cccc2)CCS(=O)(=O)F
• InChI: InChI=1S/C11H10FNO3S/c12-17(15,16)8-7-13-6-5-9-3-1-2-4-10(9)11(13)14/h1-6H,7-8H2
• InChIKey: OOISJIKOVKNBEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-oxo-1,2-dihydroisoquinolin-2-yl)ethane-1-sulfonyl fluoride
• IUPAC Traditional name: 2-(1-oxoisoquinolin-2-yl)ethanesulfonyl fluoride
• Synonyms: 2-(1-oxoisoquinolin-2(1H)-yl)ethanesulfonyl fluoride

Database IDs

• MDL Number: MFCD08245277
• PubChem SID: 164308064
• PubChem CID: 16227104

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0460036
• LogD (pH = 7.4): 1.0460036
• Log P: 1.0460036
• Molar Refractivity: 61.9555 cm^3
• Polarizability: 23.6303 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.398

Product Information

• Purity: 95%