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36967-94-9 molecular structure
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2-(4-chlorobenzenesulfonyl)acetamide

ChemBase ID: 90402
Molecular Formular: C8H8ClNO3S
Molecular Mass: 233.67202
Monoisotopic Mass: 232.9913418
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccc(cc1)Cl)CC(=O)N
Canonical SMILES:
NC(=O)CS(=O)(=O)c1ccc(cc1)Cl
InChI:
InChI=1S/C8H8ClNO3S/c9-6-1-3-7(4-2-6)14(12,13)5-8(10)11/h1-4H,5H2,(H2,10,11)
InChIKey:
VWTPVZIHFJROMP-UHFFFAOYSA-N

Cite this record

CBID:90402 http://www.chembase.cn/molecule-90402.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-chlorobenzenesulfonyl)acetamide
IUPAC Traditional name
2-(4-chlorobenzenesulfonyl)acetamide
Synonyms
2-[(4-Chlorophenyl)sulphonyl]acetamide
2-(4-Chlorobenzenesulphonyl)acetamide
p-CHLOROPHENYLSULFONYLACETAMIDE
CAS Number
36967-94-9
PubChem SID
162077213
PubChem CID
773998

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 773998 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.311585  H Acceptors
H Donor LogD (pH = 5.5) 0.54514045 
LogD (pH = 7.4) 0.5399237  Log P 0.5452074 
Molar Refractivity 52.5242 cm3 Polarizability 21.350773 Å3
Polar Surface Area 77.23 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
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05213526 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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