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

• ChemBase ID: 229432
• Molecular Formular: C17H12ClN3O2S
• Molecular Mass: 357.81408
• Monoisotopic Mass: 357.03387532
• SMILES: S(=O)(=O)(C(c1nc2c(nc1Cl)cccc2)C#N)c1ccc(cc1)C
• Canonical SMILES: N#CC(S(=O)(=O)c1ccc(cc1)C)c1nc2ccccc2nc1Cl
• InChI: InChI=1S/C17H12ClN3O2S/c1-11-6-8-12(9-7-11)24(22,23)15(10-19)16-17(18)21-14-5-3-2-4-13(14)20-16/h2-9,15H,1H3
• InChIKey: OKSFNMZZGILCOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloroquinoxalin-2-yl)-2-(4-methylbenzenesulfonyl)acetonitrile
• IUPAC Traditional name: 2-(3-chloroquinoxalin-2-yl)-2-(4-methylbenzenesulfonyl)acetonitrile
• Synonyms: (3-Chloro-quinoxalin-2-yl)-(toluene-4-sulfonyl)-acetonitrile

Database IDs

• CAS Number: 121512-59-2
• MDL Number: MFCD02181791
• PubChem SID: 164285342
• PubChem CID: 3350098

CALCULATED PROPERTIES

• Acid pKa: 7.1783905
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7828062
• LogD (pH = 7.4): 3.36676
• Log P: 3.7918098
• Molar Refractivity: 91.1621 cm^3
• Polarizability: 37.02123 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 1.988

Product Information

• Purity: 95%