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346691-49-4 molecular structure
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[1-(benzenesulfonyl)piperidin-3-yl]methanol

ChemBase ID: 42846
Molecular Formular: C12H17NO3S
Molecular Mass: 255.33328
Monoisotopic Mass: 255.09291441
SMILES and InChIs

SMILES:
S(=O)(=O)(N1CC(CO)CCC1)c1ccccc1
Canonical SMILES:
OCC1CCCN(C1)S(=O)(=O)c1ccccc1
InChI:
InChI=1S/C12H17NO3S/c14-10-11-5-4-8-13(9-11)17(15,16)12-6-2-1-3-7-12/h1-3,6-7,11,14H,4-5,8-10H2
InChIKey:
CRZOHIYXGVKFJF-UHFFFAOYSA-N

Cite this record

CBID:42846 http://www.chembase.cn/molecule-42846.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[1-(benzenesulfonyl)piperidin-3-yl]methanol
IUPAC Traditional name
[1-(benzenesulfonyl)piperidin-3-yl]methanol
Synonyms
[1-(Phenylsulphonyl)piperidin-3-yl]methanol
3-(Hydroxymethyl)-1-(phenylsulphonyl)piperidine
[1-(Phenylsulfonyl)-3-piperidinyl]methanol
CAS Number
346691-49-4
MDL Number
MFCD00784283
PubChem SID
162047609
PubChem CID
5194872

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5194872 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.429002  H Acceptors
H Donor LogD (pH = 5.5) 0.8468458 
LogD (pH = 7.4) 0.8468458  Log P 0.8468458 
Molar Refractivity 66.4528 cm3 Polarizability 26.55822 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
51 - 53 °C expand Show data source
51-53°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
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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