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21336-37-8 molecular structure
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2-cyclohexylethyl 4-methylbenzene-1-sulfonate

ChemBase ID: 45313
Molecular Formular: C15H22O3S
Molecular Mass: 282.39838
Monoisotopic Mass: 282.12896556
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccc(cc1)C)OCCC1CCCCC1
Canonical SMILES:
Cc1ccc(cc1)S(=O)(=O)OCCC1CCCCC1
InChI:
InChI=1S/C15H22O3S/c1-13-7-9-15(10-8-13)19(16,17)18-12-11-14-5-3-2-4-6-14/h7-10,14H,2-6,11-12H2,1H3
InChIKey:
UKXWRHNPGQFSDD-UHFFFAOYSA-N

Cite this record

CBID:45313 http://www.chembase.cn/molecule-45313.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-cyclohexylethyl 4-methylbenzene-1-sulfonate
IUPAC Traditional name
2-cyclohexylethyl 4-methylbenzenesulfonate
Synonyms
2-Cyclohexylethyl 4-methylbenzenesulfonate
CAS Number
21336-37-8
MDL Number
MFCD07369938
PubChem SID
162050076
PubChem CID
11426070

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
048794 external link Add to cart Please log in.
Data Source Data ID
PubChem 11426070 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.526433  LogD (pH = 7.4) 4.526433 
Log P 4.526433  Molar Refractivity 76.627 cm3
Polarizability 30.91762 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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