Home > Compound List > Compound details
20018-09-1 molecular structure
click picture or here to close

1-diiodomethanesulfonyl-4-methylbenzene

ChemBase ID: 288368
Molecular Formular: C8H8I2O2S
Molecular Mass: 422.02186
Monoisotopic Mass: 421.8334465
SMILES and InChIs

SMILES:
Cc1ccc(cc1)S(=O)(=O)C(I)I
Canonical SMILES:
IC(S(=O)(=O)c1ccc(cc1)C)I
InChI:
InChI=1S/C8H8I2O2S/c1-6-2-4-7(5-3-6)13(11,12)8(9)10/h2-5,8H,1H3
InChIKey:
XOILGBPDXMVFIP-UHFFFAOYSA-N

Cite this record

CBID:288368 http://www.chembase.cn/molecule-288368.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-diiodomethanesulfonyl-4-methylbenzene
IUPAC Traditional name
1-diiodomethanesulfonyl-4-methylbenzene
Synonyms
1-((Diiodomethyl)sulfonyl)-4-methylbenzene
CAS Number
20018-09-1
MDL Number
MFCD00072720
PubChem SID
180673899
PubChem CID
62738

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD19199 Please log in.
Data Source Data ID
PubChem 62738 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.485525  H Acceptors
H Donor LogD (pH = 5.5) 4.9304934 
LogD (pH = 7.4) 4.9304934  Log P 4.9304934 
Molar Refractivity 70.5854 cm3 Polarizability 28.549376 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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