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942474-21-7 molecular structure
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2-[4-(2-methanesulfonylphenyl)piperazin-1-yl]ethan-1-ol

ChemBase ID: 22037
Molecular Formular: C13H20N2O3S
Molecular Mass: 284.3745
Monoisotopic Mass: 284.11946351
SMILES and InChIs

SMILES:
c1ccc(c(c1)S(=O)(=O)C)N1CCN(CC1)CCO
Canonical SMILES:
OCCN1CCN(CC1)c1ccccc1S(=O)(=O)C
InChI:
InChI=1S/C13H20N2O3S/c1-19(17,18)13-5-3-2-4-12(13)15-8-6-14(7-9-15)10-11-16/h2-5,16H,6-11H2,1H3
InChIKey:
BOKCECYUMLGFQV-UHFFFAOYSA-N

Cite this record

CBID:22037 http://www.chembase.cn/molecule-22037.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(2-methanesulfonylphenyl)piperazin-1-yl]ethan-1-ol
IUPAC Traditional name
2-[4-(2-methanesulfonylphenyl)piperazin-1-yl]ethanol
Synonyms
2-[4-[2-(Methylsulphonyl)phenyl]piperazin-1-yl]ethan-1-ol
2-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl methyl sulphone
1-(2-Hydroxyethyl)-4-[2-(methylsulphonyl)phenyl]piperazine
2-[4-[2-(Methylsulfonyl)phenyl]piperazin-1-yl]-ethanol
CAS Number
942474-21-7
MDL Number
MFCD08692437
PubChem SID
160985344
PubChem CID
26597492

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 26597492 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 29.928669 Å3 Polar Surface Area 60.85 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 15.593062  H Acceptors
H Donor LogD (pH = 5.5) -0.16266552 
LogD (pH = 7.4) 0.074571766  Log P 0.078615785 
Molar Refractivity 76.8326 cm3

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
73-75°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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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