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90779-46-7 molecular structure
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1,1,3-trioxo-2,3-dihydro-1$l^{6},2-benzothiazole-6-carboxylic acid

ChemBase ID: 18799
Molecular Formular: C8H5NO5S
Molecular Mass: 227.194
Monoisotopic Mass: 226.98884327
SMILES and InChIs

SMILES:
S1(=O)(=O)NC(=O)c2c1cc(C(=O)O)cc2
Canonical SMILES:
OC(=O)c1ccc2c(c1)S(=O)(=O)NC2=O
InChI:
InChI=1S/C8H5NO5S/c10-7-5-2-1-4(8(11)12)3-6(5)15(13,14)9-7/h1-3H,(H,9,10)(H,11,12)
InChIKey:
DVKWMYALCCTNKN-UHFFFAOYSA-N

Cite this record

CBID:18799 http://www.chembase.cn/molecule-18799.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1,3-trioxo-2,3-dihydro-1$l^{6},2-benzothiazole-6-carboxylic acid
1,1,3-trioxo-2,3-dihydro-1λ6,2-benzothiazole-6-carboxylic acid
IUPAC Traditional name
1,1,3-trioxo-2H-1$l^{6},2-benzothiazole-6-carboxylic acid
1,1,3-trioxo-2H-1λ6,2-benzothiazole-6-carboxylic acid
Synonyms
1,1,3-Trioxo-2,3-dihydro-1H-1lambda*6*-benzo[d]isothiazole-6-carboxylic acid
3-oxo-2,3-dihydro-1,2-benzisothiazole-6-carboxylic acid 1,1-dioxide
CAS Number
90779-46-7
MDL Number
MFCD01106041
PubChem SID
160982106
PubChem CID
353793

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 353793 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.723964  H Acceptors
H Donor LogD (pH = 5.5) -2.6705382 
LogD (pH = 7.4) -4.1587577  Log P 0.10639642 
Molar Refractivity 49.6505 cm3 Polarizability 19.156021 Å3
Polar Surface Area 100.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.939 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
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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