1-[(benzenesulfonyl)methyl]-2-methylbenzene

• ChemBase ID: 148040
• Molecular Formular: C14H14O2S
• Molecular Mass: 246.32476
• Monoisotopic Mass: 246.07145069
• SMILES: Cc1ccccc1CS(=O)(=O)c1ccccc1
• Canonical SMILES: Cc1ccccc1CS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C14H14O2S/c1-12-7-5-6-8-13(12)11-17(15,16)14-9-3-2-4-10-14/h2-10H,11H2,1H3
• InChIKey: PWECXBSVNSKIIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(benzenesulfonyl)methyl]-2-methylbenzene
• IUPAC Traditional name: 1-[(benzenesulfonyl)methyl]-2-methylbenzene
• Synonyms: 2-Methylbenzyl phenyl sulfone; 1-Methyl-2-[(phenylsulfonyl)methyl]benzene; 2-甲基苄基苯基砜; 1-甲基-2-[(苯磺酰)甲基]苯

Database IDs

• CAS Number: 71996-48-0
• MDL Number: MFCD00012365
• PubChem SID: 24858310; 162242219
• PubChem CID: 4201863

CALCULATED PROPERTIES

• Acid pKa: 17.907223
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.203638
• LogD (pH = 7.4): 3.203638
• Log P: 3.203638
• Molar Refractivity: 69.6324 cm^3
• Polarizability: 27.663853 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-83 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Linear Formula: CH3C6H4CH2SO2C6H5

DETAILS

Sigma Aldrich - 303887

Packaging
5 g in glass bottle