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331845-78-4 molecular structure
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2-[4-(4-fluorobenzenesulfonyl)piperazin-1-yl]ethan-1-ol

ChemBase ID: 44602
Molecular Formular: C12H17FN2O3S
Molecular Mass: 288.3383832
Monoisotopic Mass: 288.09439163
SMILES and InChIs

SMILES:
S(=O)(=O)(N1CCN(CC1)CCO)c1ccc(cc1)F
Canonical SMILES:
OCCN1CCN(CC1)S(=O)(=O)c1ccc(cc1)F
InChI:
InChI=1S/C12H17FN2O3S/c13-11-1-3-12(4-2-11)19(17,18)15-7-5-14(6-8-15)9-10-16/h1-4,16H,5-10H2
InChIKey:
FFFQUZYKYWVTAV-UHFFFAOYSA-N

Cite this record

CBID:44602 http://www.chembase.cn/molecule-44602.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(4-fluorobenzenesulfonyl)piperazin-1-yl]ethan-1-ol
IUPAC Traditional name
2-[4-(4-fluorobenzenesulfonyl)piperazin-1-yl]ethanol
Synonyms
2-{4-[(4-Fluorophenyl)sulfonyl]piperazino}-1-ethanol
CAS Number
331845-78-4
MDL Number
MFCD01211992
PubChem SID
162049365
PubChem CID
2380545

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2380545 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.593096  H Acceptors
H Donor LogD (pH = 5.5) -0.1800987 
LogD (pH = 7.4) 0.3144244  Log P 0.32634822 
Molar Refractivity 70.5681 cm3 Polarizability 27.820951 Å3
Polar Surface Area 60.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
94 - 96 °C expand Show data source
94-96°C expand Show data source
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

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PATENTS

PATENTS

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INTERNET

INTERNET

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