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83747-21-1 molecular structure
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3-(1,1,3-trioxo-2,3-dihydro-1$l^{6},2-benzothiazol-2-yl)propanoic acid

ChemBase ID: 11001
Molecular Formular: C10H9NO5S
Molecular Mass: 255.24716
Monoisotopic Mass: 255.02014339
SMILES and InChIs

SMILES:
S1(=O)(=O)N(C(=O)c2c1cccc2)CCC(=O)O
Canonical SMILES:
OC(=O)CCN1C(=O)c2c(S1(=O)=O)cccc2
InChI:
InChI=1S/C10H9NO5S/c12-9(13)5-6-11-10(14)7-3-1-2-4-8(7)17(11,15)16/h1-4H,5-6H2,(H,12,13)
InChIKey:
GZWYJHUJOLOMKY-UHFFFAOYSA-N

Cite this record

CBID:11001 http://www.chembase.cn/molecule-11001.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1,1,3-trioxo-2,3-dihydro-1$l^{6},2-benzothiazol-2-yl)propanoic acid
3-(1,1,3-trioxo-2,3-dihydro-1λ6,2-benzothiazol-2-yl)propanoic acid
IUPAC Traditional name
3-(1,1,3-trioxo-1$l^{6},2-benzothiazol-2-yl)propanoic acid
3-(1,1,3-trioxo-1λ6,2-benzothiazol-2-yl)propanoic acid
Synonyms
3-(1,1,3-Trioxo-1,3-dihydro-1lambda*6*-benzo[d]isothiazol-2-yl)-propionic acid
3-(1,1-Dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)propanoic acid
3-(1,1-dioxido-3-oxobenzo[d]isothiazol-2(3H)-yl)propanoic acid
CAS Number
83747-21-1
MDL Number
MFCD00758127
PubChem SID
160974308
PubChem CID
2063586

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.037531  H Acceptors
H Donor LogD (pH = 5.5) -2.0407667 
LogD (pH = 7.4) -3.0824783  Log P 0.38748562 
Molar Refractivity 58.075 cm3 Polarizability 22.798473 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
164 - 166°C expand Show data source
Partition Coefficient
1.839 expand Show data source
Hydrophobicity(logP)
0.367 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

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