3-[(4-methylbenzenesulfonyl)oxy]propyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 150878
• Molecular Formular: C17H20O6S2
• Molecular Mass: 384.4671
• Monoisotopic Mass: 384.07013036
• SMILES: Cc1ccc(cc1)S(=O)(=O)OCCCOS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OCCCOS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C17H20O6S2/c1-14-4-8-16(9-5-14)24(18,19)22-12-3-13-23-25(20,21)17-10-6-15(2)7-11-17/h4-11H,3,12-13H2,1-2H3
• InChIKey: ODVREDGIWSDQFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methylbenzenesulfonyl)oxy]propyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 3-[(4-methylbenzenesulfonyl)oxy]propyl 4-methylbenzenesulfonate
• Synonyms: Trimethylene glycol di-p-tosylate; 1,3-Propanediol di-p-tosylate; Propane-1,3-diyl bis(4-methylbenzenesulfonate); 1,3-Bis(p-toluenesulfonyloxy)propane; 1,3-Propanediol di-p-toluenesulfonate; 丙二醇-二-对甲苯磺酸酯; 1,3-丙二醇-二-对甲苯磺酸酯; 二对甲苯磺酸 1,3-丙二酯

Database IDs

• CAS Number: 5469-66-9
• MDL Number: MFCD00013392
• PubChem SID: 24859086; 162245038
• PubChem CID: 230370

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.979504
• LogD (pH = 7.4): 3.979504
• Log P: 3.979504
• Molar Refractivity: 95.3044 cm^3
• Polarizability: 38.67673 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-92 °C(lit.); 90-92°C

Safety Information

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

Product Information

• Purity: 95+%; 98%
• Linear Formula: CH3C6H4SO3(CH2)3O3SC6H4CH3

DETAILS

Sigma Aldrich - 317551

Packaging
25 g in glass bottle