Home > Compound List > Compound details
51859-12-2 molecular structure
click picture or here to close

3,5-dimethanesulfonylaniline

ChemBase ID: 12310
Molecular Formular: C8H11NO4S2
Molecular Mass: 249.30724
Monoisotopic Mass: 249.01294984
SMILES and InChIs

SMILES:
Nc1cc(cc(c1)S(=O)(=O)C)S(=O)(=O)C
Canonical SMILES:
Nc1cc(cc(c1)S(=O)(=O)C)S(=O)(=O)C
InChI:
InChI=1S/C8H11NO4S2/c1-14(10,11)7-3-6(9)4-8(5-7)15(2,12)13/h3-5H,9H2,1-2H3
InChIKey:
DLJOVNXLPVHDMZ-UHFFFAOYSA-N

Cite this record

CBID:12310 http://www.chembase.cn/molecule-12310.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dimethanesulfonylaniline
IUPAC Traditional name
3,5-dimethanesulfonylaniline
Synonyms
3,5-Bis(methylsulfonyl)aniline
3,5-Bis(methylsulphonyl)aniline
CAS Number
51859-12-2
MDL Number
MFCD01464121
PubChem SID
160975617
PubChem CID
735907

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 735907 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.365797  H Acceptors
H Donor LogD (pH = 5.5) -1.1750675 
LogD (pH = 7.4) -1.1750631  Log P -1.175063 
Molar Refractivity 58.7656 cm3 Polarizability 23.530123 Å3
Polar Surface Area 94.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
202-205°C expand Show data source
Storage Warning
Irritant 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