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

• ChemBase ID: 252105
• Molecular Formular: C10H9FN2O3S
• Molecular Mass: 256.2534632
• Monoisotopic Mass: 256.03179138
• SMILES: n1(c(=O)cnc2c1cccc2)CCS(=O)(=O)F
• Canonical SMILES: O=c1cnc2c(n1CCS(=O)(=O)F)cccc2
• InChI: InChI=1S/C10H9FN2O3S/c11-17(15,16)6-5-13-9-4-2-1-3-8(9)12-7-10(13)14/h1-4,7H,5-6H2
• InChIKey: DJQQQUGFNDIGQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07852061
• PubChem SID: 164308015
• PubChem CID: 16227097

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6237266
• LogD (pH = 7.4): 0.6237367
• Log P: 0.6237368
• Molar Refractivity: 61.2038 cm^3
• Polarizability: 22.928892 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 0.621

Product Information

• Purity: 95%