(2,5-dimethylphenyl)(3-methanesulfonylphenyl)methanone

• ChemBase ID: 286421
• Molecular Formular: C16H16O3S
• Molecular Mass: 288.36144
• Monoisotopic Mass: 288.08201537
• SMILES: S(=O)(=O)(c1cc(C(=O)c2c(ccc(c2)C)C)ccc1)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)c1cccc(c1)S(=O)(=O)C)C
• InChI: InChI=1S/C16H16O3S/c1-11-7-8-12(2)15(9-11)16(17)13-5-4-6-14(10-13)20(3,18)19/h4-10H,1-3H3
• InChIKey: NYEIHCJWJSZNGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-dimethylphenyl)(3-methanesulfonylphenyl)methanone
• IUPAC Traditional name: (2,5-dimethylphenyl)(3-methanesulfonylphenyl)methanone
• Synonyms: (2,5-dimethylphenyl)(3-methanesulfonylphenyl)methanone

Database IDs

• MDL Number: MFCD13660558
• PubChem SID: 180671952
• PubChem CID: 43337278

CALCULATED PROPERTIES

• Acid pKa: 19.683193
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.29975
• LogD (pH = 7.4): 3.29975
• Log P: 3.29975
• Molar Refractivity: 80.7195 cm^3
• Polarizability: 31.479036 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 2.955

Product Information

• Purity: 95%