Home > Compound List > Compound details
MFCD00832848 molecular structure
click picture or here to close

6-(benzenesulfonyl)pyridine-3-carbonitrile

ChemBase ID: 74239
Molecular Formular: C12H8N2O2S
Molecular Mass: 244.26912
Monoisotopic Mass: 244.03064851
SMILES and InChIs

SMILES:
n1c(ccc(c1)C#N)S(=O)(=O)c1ccccc1
Canonical SMILES:
N#Cc1ccc(nc1)S(=O)(=O)c1ccccc1
InChI:
InChI=1S/C12H8N2O2S/c13-8-10-6-7-12(14-9-10)17(15,16)11-4-2-1-3-5-11/h1-7,9H
InChIKey:
WLMRLYWAJRGRKR-UHFFFAOYSA-N

Cite this record

CBID:74239 http://www.chembase.cn/molecule-74239.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(benzenesulfonyl)pyridine-3-carbonitrile
IUPAC Traditional name
6-(benzenesulfonyl)pyridine-3-carbonitrile
Synonyms
2-Phenylsulphonylpyridine-5-carbonitrile
MDL Number
MFCD00832848
PubChem SID
162039158
PubChem CID
2737164

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR0709 external link Add to cart Please log in.
Data Source Data ID
PubChem 2737164 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1609619  LogD (pH = 7.4) 2.1609619 
Log P 2.1609619  Molar Refractivity 63.4684 cm3
Polarizability 25.331053 Å3 Polar Surface Area 70.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
128-130°C expand Show data source
Storage Warning
Irritant 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