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7305-59-1 molecular structure
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(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 and InChIs

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

Cite this record

CBID:148198 http://www.chembase.cn/molecule-148198.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
7305-59-1
MDL Number
MFCD00063232
PubChem SID
162242375
24866939
PubChem CID
235097

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 235097 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4275224  LogD (pH = 7.4) 2.4275224 
Log P 2.4275224  Molar Refractivity 70.6658 cm3
Polarizability 28.679365 Å3 Polar Surface Area 61.83 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
White Solid expand Show data source
Melting Point
47-49 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C13H18O5S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 430730 external link
Packaging
10, 50 g in glass bottle
Toronto Research Chemicals - T664975 external link
Protected D,L-Glycerol.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Garcia-Alvarez, I., et al.: J. Med. Chem., 50, 364 (2007)
  • • Xiong, Z., et al.: Bioorg. Med. Chem. Lett., 18, 1994 (2007)
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PATENTS

PATENTS

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INTERNET

INTERNET

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