3-methanesulfonylbenzonitrile

• ChemBase ID: 12304
• Molecular Formular: C8H7NO2S
• Molecular Mass: 181.21168
• Monoisotopic Mass: 181.01974947
• SMILES: c1(cc(ccc1)S(=O)(=O)C)C#N
• Canonical SMILES: N#Cc1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C8H7NO2S/c1-12(10,11)8-4-2-3-7(5-8)6-9/h2-5H,1H3
• InChIKey: VWPJXEYDYJQMBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonylbenzonitrile
• IUPAC Traditional name: 3-methanesulfonylbenzonitrile
• Synonyms: 3-Methylsulfonylbenzonitrile; 3-Cyanophenyl methyl sulphone; 3-(Methylsulphonyl)benzonitrile 98%

Database IDs

• CAS Number: 22821-75-6
• MDL Number: MFCD04037969
• PubChem SID: 160975611
• PubChem CID: 2761091

CALCULATED PROPERTIES

• Acid pKa: 19.681131
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.66965055
• LogD (pH = 7.4): 0.66965055
• Log P: 0.66965055
• Molar Refractivity: 45.7832 cm^3
• Polarizability: 18.153467 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-103°C; 105-108°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false