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83863-63-2 molecular structure
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8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-sulfonic acid

ChemBase ID: 108524
Molecular Formular: C12H8O4S
Molecular Mass: 248.25452
Monoisotopic Mass: 248.01432974
SMILES and InChIs

SMILES:
OS(=O)(=O)c1ccc2oc3c(cccc3)c2c1
Canonical SMILES:
OS(=O)(=O)c1ccc2c(c1)c1ccccc1o2
InChI:
InChI=1S/C12H8O4S/c13-17(14,15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12/h1-7H,(H,13,14,15)
InChIKey:
JANFYPHFIPGYTQ-UHFFFAOYSA-N

Cite this record

CBID:108524 http://www.chembase.cn/molecule-108524.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-sulfonic acid
8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene-4-sulfonic acid
IUPAC Traditional name
2-dibenzofuransulfonic acid
Synonyms
Dibenzofuran-2-sulfonic acid hydrate
DIBENZOFURAN-2-SULFONIC ACID
二苯并呋喃-2-磺酸水合物
CAS Number
83863-63-2
EC Number
281-128-6
MDL Number
MFCD00043577
PubChem SID
162094598
PubChem CID
522803

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 522803 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.7590512  H Acceptors
H Donor LogD (pH = 5.5) -0.044240586 
LogD (pH = 7.4) -0.044244923  Log P 0.5731416 
Molar Refractivity 61.8493 cm3 Polarizability 26.78996 Å3
Polar Surface Area 67.51 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Melting Point
144-145°C expand Show data source
Storage Warning
Hygroscopic expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05207690 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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