2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 141944
• Molecular Formular: C14H22O6S
• Molecular Mass: 318.38588
• Monoisotopic Mass: 318.11370942
• SMILES: Cc1ccc(cc1)S(=O)(=O)OCCOCCOCCOC
• Canonical SMILES: COCCOCCOCCOS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C14H22O6S/c1-13-3-5-14(6-4-13)21(15,16)20-12-11-19-10-9-18-8-7-17-2/h3-6H,7-12H2,1-2H3
• InChIKey: IUDNRKGPFWUYIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
• Synonyms: Tri(ethylene glycol) monomethyl ether tosylate; [2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]p-toluenesulfonate; 三(乙二醇) 单甲醚甲苯磺酸酯; [2-[2-(2-甲氧基乙氧基)乙氧基]乙氧基]对甲苯磺酸酯

Database IDs

• CAS Number: 518012-62-9
• MDL Number: MFCD06200731
• PubChem SID: 162236176; 24883329
• PubChem CID: 9948898

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9046081
• LogD (pH = 7.4): 1.9046081
• Log P: 1.9046081
• Molar Refractivity: 79.3345 cm^3
• Polarizability: 31.955212 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 90%
• Empirical Formula (Hill Notation): C14H22O6S

DETAILS

Sigma Aldrich - 644285

Packaging
5 mL in glass bottle