Home > Compound List > Compound details
5829-79-8 molecular structure
click picture or here to close

[(2E)-4-chloro-2-methylbut-2-ene-1-sulfonyl]benzene

ChemBase ID: 803899
Molecular Formular: C11H13ClO2S
Molecular Mass: 244.73772
Monoisotopic Mass: 244.03247834
SMILES and InChIs

SMILES:
c1(ccccc1)S(=O)(=O)C/C(=C/CCl)/C
Canonical SMILES:
ClC/C=C(/CS(=O)(=O)c1ccccc1)\C
InChI:
InChI=1S/C11H13ClO2S/c1-10(7-8-12)9-15(13,14)11-5-3-2-4-6-11/h2-7H,8-9H2,1H3/b10-7+
InChIKey:
ZFPKVGLCPNFQJH-JXMROGBWSA-N

Cite this record

CBID:803899 http://www.chembase.cn/molecule-803899.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2E)-4-chloro-2-methylbut-2-ene-1-sulfonyl]benzene
IUPAC Traditional name
[(2E)-4-chloro-2-methylbut-2-ene-1-sulfonyl]benzene
Synonyms
((E)-4-CHLORO-2-METHYL-BUT-2-ENE-1-SULFONYL)-BENZENE
CAS Number
5829-79-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O20639 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O20639 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4008105  LogD (pH = 7.4) 2.4008105 
Log P 2.4008105  Molar Refractivity 63.9225 cm3
Polarizability 25.257019 Å3 Polar Surface Area 34.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% 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