Home > Compound List > Compound details
20951-05-7 molecular structure
click picture or here to close

2,6-dichloro-4-methanesulfonylphenol

ChemBase ID: 10052
Molecular Formular: C7H6Cl2O3S
Molecular Mass: 241.09174
Monoisotopic Mass: 239.94147041
SMILES and InChIs

SMILES:
S(=O)(=O)(C)c1cc(c(c(c1)Cl)O)Cl
Canonical SMILES:
Oc1c(Cl)cc(cc1Cl)S(=O)(=O)C
InChI:
InChI=1S/C7H6Cl2O3S/c1-13(11,12)4-2-5(8)7(10)6(9)3-4/h2-3,10H,1H3
InChIKey:
CTBGNTCBLZAIRI-UHFFFAOYSA-N

Cite this record

CBID:10052 http://www.chembase.cn/molecule-10052.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-dichloro-4-methanesulfonylphenol
IUPAC Traditional name
2,6-dichloro-4-methanesulfonylphenol
Synonyms
2,6-Dichloro-4-methylsulfonylphenol
3,5-Dichloro-4-hydroxyphenyl methyl sulphone
2,6-Dichloro-4-(methylsulphonyl)phenol
CAS Number
20951-05-7
MDL Number
MFCD00216500
PubChem SID
160973359
PubChem CID
735866

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 735866 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.6943293  H Acceptors
H Donor LogD (pH = 5.5) 0.8758916 
LogD (pH = 7.4) -0.20898513  Log P 1.7180784 
Molar Refractivity 51.6521 cm3 Polarizability 20.887291 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
223-224°C expand Show data source
Storage Warning
Irritant/Store under Argon expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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