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42495-21-6 molecular structure
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1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl 4-methylbenzene-1-sulfonate

ChemBase ID: 178482
Molecular Formular: C16H25NO4S
Molecular Mass: 327.439
Monoisotopic Mass: 327.15042929
SMILES and InChIs

SMILES:
C1C(N(C(CC1OS(=O)(=O)c1ccc(cc1)C)(C)C)O)(C)C
Canonical SMILES:
ON1C(C)(C)CC(CC1(C)C)OS(=O)(=O)c1ccc(cc1)C
InChI:
InChI=1S/C16H25NO4S/c1-12-6-8-14(9-7-12)22(19,20)21-13-10-15(2,3)17(18)16(4,5)11-13/h6-9,13,18H,10-11H2,1-5H3
InChIKey:
SRNPCPMNECAZKZ-UHFFFAOYSA-N

Cite this record

CBID:178482 http://www.chembase.cn/molecule-178482.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl 4-methylbenzene-1-sulfonate
IUPAC Traditional name
1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl 4-methylbenzenesulfonate
Synonyms
2,2,6,6-Tetramethyl-4-[[(4-methylphenyl)sulfonyl]oxy]-1-piperidinyloxy
4-Hydroxy-2,2,6,6-tetramethyl-piperidinooxy p-Toluenesulfonate
2,2,6,6-Tetramethyl-4-(4'-toluenesulfonate)piperidinooxyl
CAS Number
42495-21-6
PubChem SID
164234392
PubChem CID
587713

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC T305400 external link Add to cart
PubChem 587713 external link
Data Source Data ID Price
TRC
T305400 external link Add to cart Please log in.
Data Source Data ID
PubChem 587713 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.741499  H Acceptors
H Donor LogD (pH = 5.5) 2.7016222 
LogD (pH = 7.4) 2.701747  Log P 2.7017484 
Molar Refractivity 86.239 cm3 Polarizability 34.91892 Å3
Polar Surface Area 66.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T305400 external link
An intermediate in the preparation of Piperidine-1-oxyl derivatives.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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