N-(5-cyano-2-methanesulfonylphenyl)acetamide

• ChemBase ID: 270506
• Molecular Formular: C10H10N2O3S
• Molecular Mass: 238.263
• Monoisotopic Mass: 238.04121319
• SMILES: S(=O)(=O)(c1c(NC(=O)C)cc(C#N)cc1)C
• Canonical SMILES: N#Cc1ccc(c(c1)NC(=O)C)S(=O)(=O)C
• InChI: InChI=1S/C10H10N2O3S/c1-7(13)12-9-5-8(6-11)3-4-10(9)16(2,14)15/h3-5H,1-2H3,(H,12,13)
• InChIKey: DJTGDEAYWODXJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-cyano-2-methanesulfonylphenyl)acetamide
• IUPAC Traditional name: N-(5-cyano-2-methanesulfonylphenyl)acetamide
• Synonyms: N-(5-cyano-2-methanesulfonylphenyl)acetamide

Database IDs

• MDL Number: MFCD17480407
• PubChem SID: 164326416
• PubChem CID: 50986302

CALCULATED PROPERTIES

• Acid pKa: 11.93358
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.55736077
• LogD (pH = 7.4): 0.55734885
• Log P: 0.5573609
• Molar Refractivity: 60.6462 cm^3
• Polarizability: 23.08048 Å^3
• Polar Surface Area: 87.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): -0.106

Product Information

• Purity: 95%