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41274-09-3 molecular structure
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(2R)-3-[(4-methylbenzenesulfonyl)oxy]propane-1,2-diol

ChemBase ID: 130628
Molecular Formular: C10H14O5S
Molecular Mass: 246.28016
Monoisotopic Mass: 246.05619455
SMILES and InChIs

SMILES:
Cc1ccc(cc1)S(=O)(=O)OC[C@@H](CO)O
Canonical SMILES:
OC[C@H](COS(=O)(=O)c1ccc(cc1)C)O
InChI:
InChI=1S/C10H14O5S/c1-8-2-4-10(5-3-8)16(13,14)15-7-9(12)6-11/h2-5,9,11-12H,6-7H2,1H3/t9-/m1/s1
InChIKey:
DFQNMODTAFTGHS-SECBINFHSA-N

Cite this record

CBID:130628 http://www.chembase.cn/molecule-130628.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-3-[(4-methylbenzenesulfonyl)oxy]propane-1,2-diol
IUPAC Traditional name
(2R)-3-[(4-methylbenzenesulfonyl)oxy]propane-1,2-diol
Synonyms
(R)-Glycerol 1-(p-toluenesulfonate)
(R)-3-(Tosyloxy)-1,2-propanediol
(R)-3-(p-Toluenesulfonyloxy)-1,2-propanediol
(R)-1,2,3-Propanetriol 4-methylbenzenesulfonate
(R)-1-Tosyloxyglycerol
(R)-1-Tosyloxy-2,3-propanediol
(R)-2,3-二羟基丙基对甲苯磺酸酯
(R)-3-甲苯磺酰氧基-1,2-丙二醇
sn-甘油基 1-(对甲苯磺酸酯)
(R)-对甲苯磺酸-1-甘油酯
CAS Number
41274-09-3
MDL Number
MFCD00270084
PubChem SID
162224906
PubChem CID
11413915

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11413915 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.580837  H Acceptors
H Donor LogD (pH = 5.5) 0.7250977 
LogD (pH = 7.4) 0.7250974  Log P 0.7250977 
Molar Refractivity 58.4588 cm3 Polarizability 23.770042 Å3
Polar Surface Area 83.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
54-59°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
Storage Temperature
-20°C expand Show data source
Purity
95% (TLC) expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T685000 external link
A chiral synthon for general asymmetric synthesis. An intermediate for the synthesis of chiral aryloxypropanolamines, which make up the majority of known potent beta-adrenergic blockers.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Fuji, M., et al.: Chem. Pharm. Bull., 40, 2353 (1992)
  • • Meerpoel, L., et al.: J. Med. Chem., 48, 2184 (1992)
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PATENTS

PATENTS

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INTERNET

INTERNET

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