N-[4-(cyanomethanesulfonyl)phenyl]acetamide

• ChemBase ID: 51122
• Molecular Formular: C10H10N2O3S
• Molecular Mass: 238.263
• Monoisotopic Mass: 238.04121319
• SMILES: S(=O)(=O)(CC#N)c1ccc(NC(=O)C)cc1
• Canonical SMILES: N#CCS(=O)(=O)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C10H10N2O3S/c1-8(13)12-9-2-4-10(5-3-9)16(14,15)7-6-11/h2-5H,7H2,1H3,(H,12,13)
• InChIKey: MJBYNUIDPAVCRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(cyanomethanesulfonyl)phenyl]acetamide
• IUPAC Traditional name: N-[4-(cyanomethanesulfonyl)phenyl]acetamide
• Synonyms: 4-(Acetamidophenylsulfonyl)acetonitrile

Database IDs

• CAS Number: 90915-78-9
• MDL Number: MFCD00019833
• PubChem SID: 162055885
• PubChem CID: 327431

CALCULATED PROPERTIES

• Acid pKa: 8.72749
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.043507934
• LogD (pH = 7.4): 0.02384033
• Log P: 0.043764554
• Molar Refractivity: 59.7395 cm^3
• Polarizability: 22.938665 Å^3
• Polar Surface Area: 87.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%