2-(3-methoxyphenyl)-2-(4-methylbenzenesulfonyl)acetonitrile

• ChemBase ID: 811940
• Molecular Formular: C16H15NO3S
• Molecular Mass: 301.3602
• Monoisotopic Mass: 301.07726435
• SMILES: C(C#N)(S(=O)(=O)c1ccc(cc1)C)c1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)C(S(=O)(=O)c1ccc(cc1)C)C#N
• InChI: InChI=1S/C16H15NO3S/c1-12-6-8-15(9-7-12)21(18,19)16(11-17)13-4-3-5-14(10-13)20-2/h3-10,16H,1-2H3
• InChIKey: AKXOEGAYYADGKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-2-(4-methylbenzenesulfonyl)acetonitrile
• IUPAC Traditional name: 2-(3-methoxyphenyl)-2-(4-methylbenzenesulfonyl)acetonitrile
• Synonyms: (3-METHOXYPHENYL)[(4-METHYLPHENYL)SULFONYL]ACETONITRILE

Database IDs

• CAS Number: 394655-17-5

CALCULATED PROPERTIES

• Acid pKa: 10.572463
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0982301
• LogD (pH = 7.4): 3.097942
• Log P: 3.0982337
• Molar Refractivity: 80.7388 cm^3
• Polarizability: 31.860832 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%