Home > Compound List > Compound details
132636-66-9 molecular structure
click picture or here to close

4-[(1,1-dioxo-1λ6,2-benzothiazol-3-yl)oxy]benzaldehyde

ChemBase ID: 57739
Molecular Formular: C14H9NO4S
Molecular Mass: 287.29056
Monoisotopic Mass: 287.02522877
SMILES and InChIs

SMILES:
S1(=O)(=O)N=C(c2c1cccc2)Oc1ccc(C=O)cc1
Canonical SMILES:
O=Cc1ccc(cc1)OC1=NS(=O)(=O)c2c1cccc2
InChI:
InChI=1S/C14H9NO4S/c16-9-10-5-7-11(8-6-10)19-14-12-3-1-2-4-13(12)20(17,18)15-14/h1-9H
InChIKey:
XPMJOFBRLNZVQH-UHFFFAOYSA-N

Cite this record

CBID:57739 http://www.chembase.cn/molecule-57739.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(1,1-dioxo-1λ6,2-benzothiazol-3-yl)oxy]benzaldehyde
4-[(1,1-dioxo-1$l^{6},2-benzothiazol-3-yl)oxy]benzaldehyde
IUPAC Traditional name
4-[(1,1-dioxo-1λ6,2-benzothiazol-3-yl)oxy]benzaldehyde
4-[(1,1-dioxo-1$l^{6},2-benzothiazol-3-yl)oxy]benzaldehyde
Synonyms
4-[(1,1-dioxido-1,2-benzisothiazol-3-yl)oxy]benzaldehyde
4-[(1,1-Dioxido-1,2-benzisothiazol-3-yl)oxy]-benzaldehyde
CAS Number
132636-66-9
MDL Number
MFCD00733929
PubChem SID
162062502
PubChem CID
3858845

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3858845 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.332669  LogD (pH = 7.4) 2.3326693 
Log P 2.3326693  Molar Refractivity 73.5599 cm3
Polarizability 28.473993 Å3 Polar Surface Area 72.8 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle