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

• ChemBase ID: 811939
• Molecular Formular: C16H15NO3S
• Molecular Mass: 301.3602
• Monoisotopic Mass: 301.07726435
• SMILES: C(C#N)(S(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)OC
• Canonical SMILES: N#CC(S(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)OC
• InChI: InChI=1S/C16H15NO3S/c1-12-3-9-15(10-4-12)21(18,19)16(11-17)13-5-7-14(20-2)8-6-13/h3-10,16H,1-2H3
• InChIKey: YYOBEOUEZLGYJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 263389-54-4

CALCULATED PROPERTIES

• Acid pKa: 10.83639
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0982318
• LogD (pH = 7.4): 3.098075
• Log P: 3.0982337
• Molar Refractivity: 80.7388 cm^3
• Polarizability: 31.860788 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%