Home > Compound List > Compound details
259683-30-2 molecular structure
click picture or here to close

6-(4-chlorobenzenesulfonyl)pyridine-3-carbonitrile

ChemBase ID: 73373
Molecular Formular: C12H7ClN2O2S
Molecular Mass: 278.71418
Monoisotopic Mass: 277.99167615
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ncc(cc1)C#N)c1ccc(cc1)Cl
Canonical SMILES:
N#Cc1ccc(nc1)S(=O)(=O)c1ccc(cc1)Cl
InChI:
InChI=1S/C12H7ClN2O2S/c13-10-2-4-11(5-3-10)18(16,17)12-6-1-9(7-14)8-15-12/h1-6,8H
InChIKey:
PBEMMEFUEONHDJ-UHFFFAOYSA-N

Cite this record

CBID:73373 http://www.chembase.cn/molecule-73373.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(4-chlorobenzenesulfonyl)pyridine-3-carbonitrile
IUPAC Traditional name
6-(4-chlorobenzenesulfonyl)pyridine-3-carbonitrile
Synonyms
2-(4-Chlorobenzenesulphonyl)pyridine-5-carbonitrile
6-[(4-chlorophenyl)sulfonyl]nicotinonitrile
CAS Number
259683-30-2
MDL Number
MFCD00832849
PubChem SID
162038293
PubChem CID
2735714

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2735714 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7650065  LogD (pH = 7.4) 2.7650065 
Log P 2.7650065  Molar Refractivity 68.2732 cm3
Polarizability 27.235695 Å3 Polar Surface Area 70.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
158-160°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
97% 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