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65615-25-0 molecular structure
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2-(benzyloxy)-5-(chloromethyl)phenyl 4-methylbenzene-1-sulfonate

ChemBase ID: 161786
Molecular Formular: C21H19ClO4S
Molecular Mass: 402.89116
Monoisotopic Mass: 402.06925777
SMILES and InChIs

SMILES:
c1c(c(cc(c1)CCl)OS(=O)(=O)c1ccc(cc1)C)OCc1ccccc1
Canonical SMILES:
ClCc1ccc(c(c1)OS(=O)(=O)c1ccc(cc1)C)OCc1ccccc1
InChI:
InChI=1S/C21H19ClO4S/c1-16-7-10-19(11-8-16)27(23,24)26-21-13-18(14-22)9-12-20(21)25-15-17-5-3-2-4-6-17/h2-13H,14-15H2,1H3
InChIKey:
ROSUCHAZXOEERD-UHFFFAOYSA-N

Cite this record

CBID:161786 http://www.chembase.cn/molecule-161786.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(benzyloxy)-5-(chloromethyl)phenyl 4-methylbenzene-1-sulfonate
IUPAC Traditional name
2-(benzyloxy)-5-(chloromethyl)phenyl 4-methylbenzenesulfonate
Synonyms
5-(Chloromethyl)-2-(phenylmethoxy)phenol 4-Methylbenzenesulfonate
6-(Benzyloxy)-α-chloro-m-cresol p-Toluenesulfonate
CAS Number
65615-25-0
PubChem SID
162255921
PubChem CID
29973624

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B286350 external link Add to cart
PubChem 29973624 external link
Data Source Data ID Price
TRC
B286350 external link Add to cart Please log in.
Data Source Data ID
PubChem 29973624 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.8575373  LogD (pH = 7.4) 5.8575373 
Log P 5.8575373  Molar Refractivity 106.9243 cm3
Polarizability 42.249844 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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