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

• ChemBase ID: 231258
• Molecular Formular: C16H9Cl2N3O2S
• Molecular Mass: 378.23256
• Monoisotopic Mass: 376.9792529
• SMILES: S(=O)(=O)(C(c1nc2c(nc1Cl)cccc2)C#N)c1ccc(cc1)Cl
• Canonical SMILES: N#CC(S(=O)(=O)c1ccc(cc1)Cl)c1nc2ccccc2nc1Cl
• InChI: InChI=1S/C16H9Cl2N3O2S/c17-10-5-7-11(8-6-10)24(22,23)14(9-19)15-16(18)21-13-4-2-1-3-12(13)20-15/h1-8,14H
• InChIKey: WWZQMNFSEMNSQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01089419
• PubChem SID: 164287168
• PubChem CID: 3858690

CALCULATED PROPERTIES

• Acid pKa: 7.1601815
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.873048
• LogD (pH = 7.4): 3.445949
• Log P: 3.882433
• Molar Refractivity: 90.9257 cm^3
• Polarizability: 37.161278 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.328

Product Information

• Purity: 95%