1-(benzenesulfonyl)-4-methylbenzene

• ChemBase ID: 301925
• Molecular Formular: C13H12O2S
• Molecular Mass: 232.29818
• Monoisotopic Mass: 232.05580062
• SMILES: Cc1ccc(cc1)S(=O)(=O)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C13H12O2S/c1-11-7-9-13(10-8-11)16(14,15)12-5-3-2-4-6-12/h2-10H,1H3
• InChIKey: YBRXHRWLEFCFEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-4-methylbenzene
• IUPAC Traditional name: 1-(benzenesulfonyl)-4-methylbenzene
• Synonyms: Phenyl p-tolyl sulfone; 苯基对甲苯磺酸

Database IDs

• CAS Number: 640-57-3
• EC Number: 211-364-7
• MDL Number: MFCD00025038
• Beilstein Number: 1872872

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4415019
• LogD (pH = 7.4): 3.4415019
• Log P: 3.4415019
• Molar Refractivity: 64.6314 cm^3
• Polarizability: 26.155146 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-129°C

Safety Information

• RTECS: WR6880000
• TSCA Listed: 是

Product Information

• Purity: 98+%