1-methyl-4-(4-methylbenzenesulfonyl)benzene

• ChemBase ID: 110359
• Molecular Formular: C14H14O2S
• Molecular Mass: 246.32476
• Monoisotopic Mass: 246.07145069
• SMILES: Cc1ccc(cc1)S(=O)(=O)c1ccc(C)cc1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C14H14O2S/c1-11-3-7-13(8-4-11)17(15,16)14-9-5-12(2)6-10-14/h3-10H,1-2H3
• InChIKey: WEAYCYAIVOIUMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(4-methylbenzenesulfonyl)benzene
• IUPAC Traditional name: 1-methyl-4-(4-methylbenzenesulfonyl)benzene
• Synonyms: Di-p-tolyl sulfone; DI-p-TOLYL SULFONE; Bis(4-methylphenyl) sulfone; 二对甲苯酰硫; 二对甲苯基砜

Database IDs

• CAS Number: 599-66-6
• EC Number: 209-969-6
• MDL Number: MFCD00041332
• PubChem SID: 24864451; 162095942
• PubChem CID: 69030

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9549232
• LogD (pH = 7.4): 3.9549232
• Log P: 3.9549232
• Molar Refractivity: 69.6726 cm^3
• Polarizability: 27.921238 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-161°C; 158°C; 158-160 °C(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98+%; 99%
• Linear Formula: (CH3C6H4)2SO2

DETAILS

MP Biomedicals - 05214678

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 392391

Packaging
100 g in glass bottle