2-[(4-methylbenzenesulfonyl)oxy]ethyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 149693
• Molecular Formular: C16H18O6S2
• Molecular Mass: 370.44052
• Monoisotopic Mass: 370.0544803
• SMILES: Cc1ccc(cc1)S(=O)(=O)OCCOS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OCCOS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H18O6S2/c1-13-3-7-15(8-4-13)23(17,18)21-11-12-22-24(19,20)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3
• InChIKey: LZIPBJBQQPZLOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methylbenzenesulfonyl)oxy]ethyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2-[(4-methylbenzenesulfonyl)oxy]ethyl 4-methylbenzenesulfonate
• Synonyms: Ethylene ditosylate; Ethylene glycol ditosylate; Ethylene di(p-toluenesulfonate); Ethane-1,2-diyl bis(4-methylbenzenesulfonate); Ethylene glycol bis-p-toluenesulfonate; 乙二醇二对甲苯磺酸酯; 乙烯二对甲苯磺酸酯; 1,2-二对甲苯磺酰氧基乙烷; 1,2-双甲苯氧基乙烷

Database IDs

• CAS Number: 6315-52-2
• MDL Number: MFCD00008549
• Beilstein Number: 2399520
• PubChem SID: 162243855; 24845569; 24857876
• PubChem CID: 228289

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9195445
• LogD (pH = 7.4): 3.9195445
• Log P: 3.9195445
• Molar Refractivity: 90.439 cm^3
• Polarizability: 36.84501 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-127°C; 124-127 °C; 124-127 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC); ≥97.0% (sulfur, elemental analysis); 97%
• Grade: purum
• Linear Formula: [CH3C6H4SO3CH2-]2

DETAILS

Sigma Aldrich - 296791

Packaging
100 g in glass bottle
25 g in poly bottle
5 g in glass bottle