Home > Compound List > Compound details
411210-92-9 molecular structure
click picture or here to close

5-chloro-2-cyanobenzene-1-sulfonyl chloride

ChemBase ID: 254505
Molecular Formular: C7H3Cl2NO2S
Molecular Mass: 236.07522
Monoisotopic Mass: 234.9261547
SMILES and InChIs

SMILES:
S(=O)(=O)(c1c(C#N)ccc(c1)Cl)Cl
Canonical SMILES:
N#Cc1ccc(cc1S(=O)(=O)Cl)Cl
InChI:
InChI=1S/C7H3Cl2NO2S/c8-6-2-1-5(4-10)7(3-6)13(9,11)12/h1-3H
InChIKey:
PHNDFODTTWOSSX-UHFFFAOYSA-N

Cite this record

CBID:254505 http://www.chembase.cn/molecule-254505.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-2-cyanobenzene-1-sulfonyl chloride
IUPAC Traditional name
5-chloro-2-cyanobenzenesulfonyl chloride
Synonyms
5-chloro-2-cyanobenzenesulfonyl chloride
5-Chloro-2-cyanobenzene-1-sulfonyl chloride
CAS Number
411210-92-9
MDL Number
MFCD09739347
PubChem SID
164310415
PubChem CID
16792538

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16792538 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3796897  LogD (pH = 7.4) 2.3796897 
Log P 2.3796897  Molar Refractivity 50.7786 cm3
Polarizability 20.231297 Å3 Polar Surface Area 57.93 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
79 - 81°C expand Show data source
Hydrophobicity(logP)
0.316 expand Show data source
Purity
95% expand Show data source
95+% 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