(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 148198
• Molecular Formular: C13H18O5S
• Molecular Mass: 286.34402
• Monoisotopic Mass: 286.08749468
• SMILES: Cc1ccc(cc1)S(=O)(=O)OCC1COC(O1)(C)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OCC1COC(O1)(C)C
• InChI: InChI=1S/C13H18O5S/c1-10-4-6-12(7-5-10)19(14,15)17-9-11-8-16-13(2,3)18-11/h4-7,11H,8-9H2,1-3H3
• InChIKey: SRKDUHUULIWXFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate
• Synonyms: 2,2-Dimethyl-1,3-dioxolane-4-methanol 4-(4-Methylbenzenesulfonate); 2,2-Dimethyl-1,3-dioxolane-4-methanol p-Toluenesulfonate; (+/-)-1,2-(Isopropylidene)glycerol 3-(p-Toluenesulfonate); 1,2-Isopropylidenedioxy-3-tosyloxypropane; Solketal Tosylate; NSC 36147; D,L-Tosylisopropylideneglycerol; 2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-toluenesulfonate; 2,2-二甲基-1,3-二噁戊环对甲苯磺酸甲酯

Database IDs

• CAS Number: 7305-59-1
• MDL Number: MFCD00063232
• PubChem SID: 162242375; 24866939
• PubChem CID: 235097

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4275224
• LogD (pH = 7.4): 2.4275224
• Log P: 2.4275224
• Molar Refractivity: 70.6658 cm^3
• Polarizability: 28.679365 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid
• Melting Point: 47-49 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H18O5S

DETAILS

Sigma Aldrich - 430730

Packaging
10, 50 g in glass bottle

Toronto Research Chemicals - T664975

Protected D,L-Glycerol.

REFERENCES

• Garcia-Alvarez, I., et al.: J. Med. Chem., 50, 364 (2007)
• Xiong, Z., et al.: Bioorg. Med. Chem. Lett., 18, 1994 (2007)