2-(3-chloroquinoxalin-2-yl)-2-(4-fluorobenzenesulfonyl)acetonitrile

• ChemBase ID: 231222
• Molecular Formular: C16H9ClFN3O2S
• Molecular Mass: 361.7779632
• Monoisotopic Mass: 361.00880344
• SMILES: S(=O)(=O)(C(c1nc2c(nc1Cl)cccc2)C#N)c1ccc(cc1)F
• Canonical SMILES: N#CC(S(=O)(=O)c1ccc(cc1)F)c1nc2ccccc2nc1Cl
• InChI: InChI=1S/C16H9ClFN3O2S/c17-16-15(20-12-3-1-2-4-13(12)21-16)14(9-19)24(22,23)11-7-5-10(18)6-8-11/h1-8,14H
• InChIKey: URRUOJAXGXTRJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloroquinoxalin-2-yl)-2-(4-fluorobenzenesulfonyl)acetonitrile
• IUPAC Traditional name: 2-(3-chloroquinoxalin-2-yl)-2-(4-fluorobenzenesulfonyl)acetonitrile
• Synonyms: (3-Chloro-quinoxalin-2-yl)-(4-fluoro-benzenesulfonyl)-acetonitrile

Database IDs

• MDL Number: MFCD03988750
• PubChem SID: 164287132
• PubChem CID: 3688234

CALCULATED PROPERTIES

• Acid pKa: 7.1740623
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4119973
• LogD (pH = 7.4): 2.9933388
• Log P: 3.4210904
• Molar Refractivity: 86.3373 cm^3
• Polarizability: 34.96279 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.758

Product Information

• Purity: 95%