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22821-80-3 molecular structure
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N-(4-methanesulfonylphenyl)acetamide

ChemBase ID: 296356
Molecular Formular: C9H11NO3S
Molecular Mass: 213.25354
Monoisotopic Mass: 213.04596422
SMILES and InChIs

SMILES:
CC(=O)Nc1ccc(cc1)S(=O)(=O)C
Canonical SMILES:
CC(=O)Nc1ccc(cc1)S(=O)(=O)C
InChI:
InChI=1S/C9H11NO3S/c1-7(11)10-8-3-5-9(6-4-8)14(2,12)13/h3-6H,1-2H3,(H,10,11)
InChIKey:
SJYUABJSWXGSAO-UHFFFAOYSA-N

Cite this record

CBID:296356 http://www.chembase.cn/molecule-296356.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-methanesulfonylphenyl)acetamide
IUPAC Traditional name
N-(4-methanesulfonylphenyl)acetamide
Synonyms
4'-(Methanesulfonyl)acetanilide
4'-(Methylsulfonyl)acetanilide
4'-甲基磺酰乙酰苯胺
CAS Number
22821-80-3
MDL Number
MFCD00025068
PubChem SID
180681887
PubChem CID
257586

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
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Data Source Data ID
PubChem 257586 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.501439  H Acceptors
H Donor LogD (pH = 5.5) 0.051264722 
LogD (pH = 7.4) 0.051264398  Log P 0.051264726 
Molar Refractivity 54.9246 cm3 Polarizability 21.222586 Å3
Polar Surface Area 63.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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