2-(morpholine-4-sulfonyl)benzonitrile

• ChemBase ID: 252325
• Molecular Formular: C11H12N2O3S
• Molecular Mass: 252.28958
• Monoisotopic Mass: 252.05686325
• SMILES: S(=O)(=O)(N1CCOCC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C11H12N2O3S/c12-9-10-3-1-2-4-11(10)17(14,15)13-5-7-16-8-6-13/h1-4H,5-8H2
• InChIKey: MOCWSYCHYDMWDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholine-4-sulfonyl)benzonitrile
• IUPAC Traditional name: 2-(morpholine-4-sulfonyl)benzonitrile
• Synonyms: 2-(morpholin-4-ylsulfonyl)benzonitrile

Database IDs

• MDL Number: MFCD03998505
• PubChem SID: 164308235
• PubChem CID: 698000

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.66422445
• LogD (pH = 7.4): 0.66422445
• Log P: 0.66422445
• Molar Refractivity: 62.8054 cm^3
• Polarizability: 24.817692 Å^3
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.716

Product Information

• Purity: 95%