1,1,3-Trioxo-1,3-dihydro-2H-1lambda~6~,2-benzothiazole-2-carbaldehyde

HCID 54671689CAS 50978-45-5
Substructure searchFind similar structures

Basic information

Standard SMILES
O=CN1C(=O)c2ccccc2S1(=O)=O
InChIKey
LMPIFZSJKLLOLM-UHFFFAOYSA-N
Molecular formula
C8H5NO4S
Average molar mass
211.2 g/mol
Monoisotopic mass
210.99392864

Names & identifiers

Preferred name
1,1,3-Trioxo-1,3-dihydro-2H-1lambda~6~,2-benzothiazole-2-carbaldehyde
IUPAC
1,1,3-trioxo-1,2-benzothiazole-2-carbaldehyde
English name
N-ForMylsaccharin
Molecular formula
C8H5NO4S
Molecular weight
211.19

Names & synonyms

50978-45-5DTXSID807156001,1,3-Trioxo-1,3-dihydro-2H-1lambda~6~,2-benzothiazole-2-carbaldehydeRefChem:213356DTXCID40666346N-Formylsaccharin3-Oxobenzo[d]isothiazole-2(3H)-carbaldehyde 1,1-dioxide1,1,3-trioxo-1,2-benzothiazole-2-carbaldehydeMFCD23380208saccharinalAKOS027323595SY056480
Show more names
N-Formylsaccharin>N-Formylsaccharin3-oxybenzenebenzo[d]isothiazole-2(3H)-methylaldehyde1,1-dioxy1,2-Benzisothiazole-2(3H)-carboxaldehyde, 3-oxo-, 1,1-dioxide
CS-0106913F0854SCHEMBL14429786SCHEMBL29676793FF35183s12272AS-56881DA-42256

Database identifiers

CAS
50978-45-5
PubChem CID
54671689
DTXSID
DTXSID80715600
Nikkaji
J3.787.334I

Properties

Computed structural properties

XLogP
0.4
Topological polar surface area
79.9 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
0
Heavy atoms
14

Physicochemical properties

Boiling point
418.3 · 418.3±28.0 °C(Predicted)
Density
1.771 · 1.771±0.06 g/cm3(Predicted)
storage temp.
Inert atmosphere,Room Temperature
solubility
DCM
pka
-21.17 · -21.17±0.20(Predicted)
form
Solid

Safety & regulation

Safety data

hs_code
2925199590
Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H302+H312+H332-H315-H319-H335
Precautionary statements
P260-P280-P301+P312

Chemistry & industry

Applications

UsesN-Formylsaccharin is an reagent that was shown to be efficient at chemoselective N-formylation of both primary and secondary amines.

Upstream & downstream products

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
河南赢创生物科技有限公司16650615803 · [email protected]
Shaanxi Cuikang Pharmaceutical Technology Co., Ltd+86-13119157289 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]

Related reactions

589 records
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Linked notes

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