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

• ChemBase ID: 272612
• Molecular Formular: C10H11NO3S
• Molecular Mass: 225.26424
• Monoisotopic Mass: 225.04596422
• SMILES: S(=O)(=O)(c1c(cc(cc1)CC#N)OC)C
• Canonical SMILES: N#CCc1ccc(c(c1)OC)S(=O)(=O)C
• InChI: InChI=1S/C10H11NO3S/c1-14-9-7-8(5-6-11)3-4-10(9)15(2,12)13/h3-4,7H,5H2,1-2H3
• InChIKey: RVIOLJBYTUPRLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methanesulfonyl-3-methoxyphenyl)acetonitrile
• IUPAC Traditional name: 2-(4-methanesulfonyl-3-methoxyphenyl)acetonitrile
• Synonyms: 2-(4-methanesulfonyl-3-methoxyphenyl)acetonitrile

Database IDs

• MDL Number: MFCD18380731
• PubChem SID: 164328522
• PubChem CID: 50989189

CALCULATED PROPERTIES

• Acid pKa: 13.044062
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.35158023
• LogD (pH = 7.4): 0.35157928
• Log P: 0.35158026
• Molar Refractivity: 56.8117 cm^3
• Polarizability: 22.385885 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.152

Product Information

• Purity: 95%