Home > Compound List > Compound details
24437-48-7 molecular structure
click picture or here to close

1-(4-chlorophenyl)-2-methanesulfonylethan-1-one

ChemBase ID: 10150
Molecular Formular: C9H9ClO3S
Molecular Mass: 232.68396
Monoisotopic Mass: 231.99609283
SMILES and InChIs

SMILES:
Clc1ccc(cc1)C(=O)CS(=O)(=O)C
Canonical SMILES:
O=C(c1ccc(cc1)Cl)CS(=O)(=O)C
InChI:
InChI=1S/C9H9ClO3S/c1-14(12,13)6-9(11)7-2-4-8(10)5-3-7/h2-5H,6H2,1H3
InChIKey:
LXWVEFAAYCFRPS-UHFFFAOYSA-N

Cite this record

CBID:10150 http://www.chembase.cn/molecule-10150.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-chlorophenyl)-2-methanesulfonylethan-1-one
IUPAC Traditional name
1-(4-chlorophenyl)-2-methanesulfonylethanone
Synonyms
1-(4-Chlorophenyl)-2-methylsulfonylethanone
1-(4-Chlorophenyl)-2-(methylsulphonyl)ethan-1-one
4'-Chloro-2-(methylsulphonyl)acetophenone
CAS Number
24437-48-7
MDL Number
MFCD00202209
PubChem SID
160973457
PubChem CID
2735795

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2735795 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.965927  H Acceptors
H Donor LogD (pH = 5.5) -0.53489584 
LogD (pH = 7.4) -1.7692642  Log P 0.99186295 
Molar Refractivity 54.9905 cm3 Polarizability 22.02246 Å3
Polar Surface Area 51.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
142-144°C expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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