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1016-05-3 molecular structure
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6-thiatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-8,8-dione

ChemBase ID: 150715
Molecular Formular: C12H8O2S
Molecular Mass: 216.25572
Monoisotopic Mass: 216.0245005
SMILES and InChIs

SMILES:
c1ccc2c(c1)c1ccccc1S2(=O)=O
Canonical SMILES:
O=S1(=O)c2ccccc2c2c1cccc2
InChI:
InChI=1S/C12H8O2S/c13-15(14)11-7-3-1-5-9(11)10-6-2-4-8-12(10)15/h1-8H
InChIKey:
IKJFYINYNJYDTA-UHFFFAOYSA-N

Cite this record

CBID:150715 http://www.chembase.cn/molecule-150715.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-thiatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-8,8-dione
IUPAC Traditional name
6-thiatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene-8,8-dione
Synonyms
Dibenzothiophene sulfone
二苯并噻吩砜
CAS Number
1016-05-3
EC Number
213-805-9
MDL Number
MFCD00004970
PubChem SID
162244876
24893735
PubChem CID
13908

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D32407 external link Add to cart Please log in.
Data Source Data ID
PubChem 13908 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.60206  LogD (pH = 7.4) 2.60206 
Log P 2.60206  Molar Refractivity 58.6684 cm3
Polarizability 25.05274 Å3 Polar Surface Area 34.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
231-233 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C12H8O2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D32407 external link
Packaging
25 g in poly bottle
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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