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52188-11-1 molecular structure
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2-(1,1,3-trioxo-2,3-dihydro-1$l^{6},2-benzothiazol-2-yl)acetic acid

ChemBase ID: 14223
Molecular Formular: C9H7NO5S
Molecular Mass: 241.22058
Monoisotopic Mass: 241.00449333
SMILES and InChIs

SMILES:
c12c(S(=O)(=O)N(C1=O)CC(=O)O)cccc2
Canonical SMILES:
OC(=O)CN1C(=O)c2c(S1(=O)=O)cccc2
InChI:
InChI=1S/C9H7NO5S/c11-8(12)5-10-9(13)6-3-1-2-4-7(6)16(10,14)15/h1-4H,5H2,(H,11,12)
InChIKey:
MQAZHTHFEBUHCD-UHFFFAOYSA-N

Cite this record

CBID:14223 http://www.chembase.cn/molecule-14223.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1,1,3-trioxo-2,3-dihydro-1$l^{6},2-benzothiazol-2-yl)acetic acid
2-(1,1,3-trioxo-2,3-dihydro-1λ6,2-benzothiazol-2-yl)acetic acid
IUPAC Traditional name
(1,1,3-trioxo-1$l^{6},2-benzothiazol-2-yl)acetic acid
(1,1,3-trioxo-1λ6,2-benzothiazol-2-yl)acetic acid
Synonyms
2-(1,1-dioxido-3-oxobenzo[d]isothiazol-2(3H)-yl)acetic acid
(1,1,3-Trioxo-1,3-dihydro-1l6-benzo[d]isothiazol-2-yl)-acetic acid
(1,1-Dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)acetic acid
CAS Number
52188-11-1
MDL Number
MFCD00688358
PubChem SID
160977530
PubChem CID
818753

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.4614635  H Acceptors
H Donor LogD (pH = 5.5) -2.7669337 
LogD (pH = 7.4) -3.362389  Log P 0.1504729 
Molar Refractivity 53.3756 cm3 Polarizability 20.987158 Å3
Polar Surface Area 91.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
218 - 220°C expand Show data source
Partition Coefficient
1.751 expand Show data source
Hydrophobicity(logP)
0.27 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
92% expand Show data source
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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