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70987-78-9 molecular structure
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[(2S)-oxiran-2-yl]methyl 4-methylbenzene-1-sulfonate

ChemBase ID: 74255
Molecular Formular: C10H12O4S
Molecular Mass: 228.26488
Monoisotopic Mass: 228.04562986
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccc(cc1)C)OC[C@@H]1CO1
Canonical SMILES:
Cc1ccc(cc1)S(=O)(=O)OC[C@H]1OC1
InChI:
InChI=1S/C10H12O4S/c1-8-2-4-10(5-3-8)15(11,12)14-7-9-6-13-9/h2-5,9H,6-7H2,1H3/t9-/m0/s1
InChIKey:
NOQXXYIGRPAZJC-VIFPVBQESA-N

Cite this record

CBID:74255 http://www.chembase.cn/molecule-74255.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2S)-oxiran-2-yl]methyl 4-methylbenzene-1-sulfonate
(2S)-oxiran-2-ylmethyl 4-methylbenzene-1-sulfonate
IUPAC Traditional name
(2S)-oxiran-2-ylmethyl 4-methylbenzenesulfonate
Synonyms
(S)-(+)-Glycidyl p-toluenesulfonate
(S)-(+)-Oxirane-2-methanol p-toluenesulfonate
(2S)-(+)-Glycidyl tosylate
(S)-Oxiran-2-ylMethyl 4-Methylbenzenesulfonate
(2S)-2-Oxiranemethanol 2-(4-Methylbenzenesulfonate)
(+)-Glycidyl Tosylate
(S)-(+)-Oxiran-2-ylmethyl 4-Methylbenzenesulfonate
(S)-Oxiran-2-ylmethyl Toluene-4-sulfonate
(S)-Toluene-4-sulfonic Scid Oxiranylmethyl Ester
(S)-(2,3-Epoxypropan-1-yl) 4-Methylbenzenesulfonate
(2S)-(+)-Glycidyl Tosylate
(2S)-(+)-Glycidyl tosylate
(2S)-Oxiran-2-ylmethyl 4-methylbenzenesulphonate
(S)-(+)-对甲苯磺酸缩水甘油酯
(S)-(+)-环氧乙烷-2-甲醇对甲苯磺酸酯
(2S)-(+)-缩水甘油对甲苯磺酸酯
CAS Number
70987-78-9
EC Number
417-210-7
MDL Number
MFCD00064489
Beilstein Number
3592143
PubChem SID
162039174
24878443
PubChem CID
153296

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8868012  LogD (pH = 7.4) 1.8868012 
Log P 1.8868012  Molar Refractivity 54.9487 cm3
Polarizability 22.457752 Å3 Polar Surface Area 55.9 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dioxane expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off-White SOlid expand Show data source
Melting Point
41-43°C expand Show data source
46-49 °C(lit.) expand Show data source
47-49°C expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
RR0510050 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
3077 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
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
45-41-43-51/53-68 expand Show data source
Safety Statements
53-45-61 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H317-H318-H341-H350-H411 expand Show data source
GHS Precautionary statements
P201-P273-P280-P305 + P351 + P338-P308 + P313 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C10H12O4S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 540129 external link
Application
Used in the first enantioselective synthesis of (R)- and (S)-4-acetyl-3-(hydroxymethyl)-3,4-dihydro-2H-pyrido[3,2-b]oxazines.1
Packaging
5, 25 g in glass bottle
Legal Information
Manufactured under license by Shasun Chemicals and Drugs Limited, using Jacobsen HKR technology.
Toronto Research Chemicals - G616001 external link
Protected Glycidol, used as an intermediate in the preparation of neurochemicals.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Wang, J., et al.: J. Med. Chem., 48, 6271 (2005)
  • • Qian, L., et al.: ChemMedChem, 1, 376 (2005)
  • • Li, Y., et al.: Bioorg. Med. Chem. Lett., 19, 5037 (2005)
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PATENTS

PATENTS

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INTERNET

INTERNET

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