Home > Compound List > Compound details
16017-63-3 molecular structure
click picture or here to close

2-[4-(benzenesulfonyl)piperazin-1-yl]ethan-1-ol

ChemBase ID: 44367
Molecular Formular: C12H18N2O3S
Molecular Mass: 270.34792
Monoisotopic Mass: 270.10381345
SMILES and InChIs

SMILES:
S(=O)(=O)(N1CCN(CC1)CCO)c1ccccc1
Canonical SMILES:
OCCN1CCN(CC1)S(=O)(=O)c1ccccc1
InChI:
InChI=1S/C12H18N2O3S/c15-11-10-13-6-8-14(9-7-13)18(16,17)12-4-2-1-3-5-12/h1-5,15H,6-11H2
InChIKey:
WUPAFAQQVCZXOD-UHFFFAOYSA-N

Cite this record

CBID:44367 http://www.chembase.cn/molecule-44367.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(benzenesulfonyl)piperazin-1-yl]ethan-1-ol
IUPAC Traditional name
2-[4-(benzenesulfonyl)piperazin-1-yl]ethanol
Synonyms
2-[4-(Phenylsulfonyl)piperazino]-1-ethanol
CAS Number
16017-63-3
MDL Number
MFCD01211968
PubChem SID
162049130
PubChem CID
668789

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 668789 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.593096  H Acceptors
H Donor LogD (pH = 5.5) -0.34322655 
LogD (pH = 7.4) 0.1708999  Log P 0.18364628 
Molar Refractivity 70.3517 cm3 Polarizability 28.087542 Å3
Polar Surface Area 60.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle