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MFCD00798366 molecular structure
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3,4-dihydro-1,2$l^{6}-benzoxathiine-2,2,4-trione

ChemBase ID: 92729
Molecular Formular: C8H6O4S
Molecular Mass: 198.19584
Monoisotopic Mass: 197.99867967
SMILES and InChIs

SMILES:
S1(=O)(=O)CC(=O)c2c(cccc2)O1
Canonical SMILES:
O=C1CS(=O)(=O)Oc2c1cccc2
InChI:
InChI=1S/C8H6O4S/c9-7-5-13(10,11)12-8-4-2-1-3-6(7)8/h1-4H,5H2
InChIKey:
LWRIFZQUNPLIMF-UHFFFAOYSA-N

Cite this record

CBID:92729 http://www.chembase.cn/molecule-92729.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-dihydro-1,2$l^{6}-benzoxathiine-2,2,4-trione
IUPAC Traditional name
3H-1,2$l^{6}-benzoxathiine-2,2,4-trione
Synonyms
2,2-Dioxo-1,2-benzoxanthin-4(3H)-one
MDL Number
MFCD00798366
PubChem SID
162079427
PubChem CID
2736322

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR9453 external link Add to cart Please log in.
Data Source Data ID
PubChem 2736322 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.053472  H Acceptors
H Donor LogD (pH = 5.5) 0.7898789 
LogD (pH = 7.4) 0.7041184  Log P 0.7910898 
Molar Refractivity 45.0065 cm3 Polarizability 18.270813 Å3
Polar Surface Area 60.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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