Home > Compound List > Compound details
81453-98-7 molecular structure
click picture or here to close

1-[1-(benzenesulfonyl)-1H-pyrrol-3-yl]ethan-1-one

ChemBase ID: 75030
Molecular Formular: C12H11NO3S
Molecular Mass: 249.28564
Monoisotopic Mass: 249.04596422
SMILES and InChIs

SMILES:
n1(ccc(c1)C(=O)C)S(=O)(=O)c1ccccc1
Canonical SMILES:
CC(=O)c1ccn(c1)S(=O)(=O)c1ccccc1
InChI:
InChI=1S/C12H11NO3S/c1-10(14)11-7-8-13(9-11)17(15,16)12-5-3-2-4-6-12/h2-9H,1H3
InChIKey:
HTMLKRFQINMFRA-UHFFFAOYSA-N

Cite this record

CBID:75030 http://www.chembase.cn/molecule-75030.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[1-(benzenesulfonyl)-1H-pyrrol-3-yl]ethan-1-one
IUPAC Traditional name
1-[1-(benzenesulfonyl)pyrrol-3-yl]ethanone
Synonyms
3-Acetyl-1-(phenylsulphonyl)-1H-pyrrole
3-Acetyl-1-(phenylsulfonyl)pyrrole
3-乙酰-1-(苯基磺酰基)吡咯
CAS Number
81453-98-7
MDL Number
MFCD00067752
PubChem SID
162039948
24867473
PubChem CID
555792

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 555792 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.757403  H Acceptors
H Donor LogD (pH = 5.5) 1.5401515 
LogD (pH = 7.4) 1.5401515  Log P 1.5401515 
Molar Refractivity 64.2399 cm3 Polarizability 25.505455 Å3
Polar Surface Area 56.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
96-99 °C(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C12H11NO3S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 438820 external link
Packaging
5 g in glass bottle

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