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82385-42-0 molecular structure
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sodium 1,1-dioxo-1λ6,2-benzothiazol-3-olate hydrate

ChemBase ID: 132412
Molecular Formular: C7H6NNaO4S
Molecular Mass: 223.18161
Monoisotopic Mass: 222.99152296
SMILES and InChIs

SMILES:
c1ccc2c(c1)C(=NS2(=O)=O)[O-].O.[Na+]
Canonical SMILES:
[O-]C1=NS(=O)(=O)c2c1cccc2.O.[Na+]
InChI:
InChI=1S/C7H5NO3S.Na.H2O/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;;/h1-4H,(H,8,9);;1H2/q;+1;/p-1
InChIKey:
ILJOYZVVZZFIKA-UHFFFAOYSA-M

Cite this record

CBID:132412 http://www.chembase.cn/molecule-132412.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 1,1-dioxo-1λ6,2-benzothiazol-3-olate hydrate
IUPAC Traditional name
sodium 1,1-dioxo-1λ6,2-benzothiazol-3-olate hydrate
Synonyms
Saccharin sodium salt hydrate
2,3-Dihydro-3-oxobenzisosulfonazole sodium salt
2-Sulfobenzoic acid imide sodium salt
o-Sulfobenzimide sodium salt
Saccharin soluble
Saccharin sodium salt hydrate
Sodium Saccharin
2,3-Dihydro-3-oxobenzisosulfonazole 钠盐
2-磺基苯酸亚胺 钠盐
可溶糖精
邻磺酰苯甲酰亚胺 钠盐
糖精 钠盐 水合物
糖精 钠盐 水合物
糖精钠
CAS Number
82385-42-0
EC Number
204-886-1
MDL Number
MFCD00149605
Beilstein Number
3599229
PubChem SID
24871502
162226689
24899456
24899685
PubChem CID
23696271
E Number
E954

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23696271 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.8270755  H Acceptors
H Donor LogD (pH = 5.5) 0.060320485 
LogD (pH = 7.4) -1.7122787  Log P 0.81631434 
Molar Refractivity 53.2663 cm3 Polarizability 16.711176 Å3
Polar Surface Area 69.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble1 M at 20 °C, clear, colorless expand Show data source
Sweetness
300 × sucrose expand Show data source
RTECS
DE4550000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥97.0% (NT) expand Show data source
≥99% expand Show data source
Grade
analytical standard expand Show data source
Packaging
pkg of 1 g expand Show data source
Impurities
≤0.0005% Phosphorus (P) expand Show data source
≤0.1% Insoluble matter expand Show data source
≤15% water expand Show data source
Cation Traces
Al: ≤0.0005% expand Show data source
Ca: ≤0.005% expand Show data source
Cu: ≤0.0005% expand Show data source
Fe: ≤0.0005% expand Show data source
K: ≤0.005% expand Show data source
Mg: ≤0.001% expand Show data source
NH4+: ≤0.05% expand Show data source
Pb: ≤0.001% expand Show data source
Zn: ≤0.0005% expand Show data source
Antion Traces
chloride (Cl-): ≤0.05% expand Show data source
sulfate (SO42-): ≤0.05% expand Show data source
Empirical Formula (Hill Notation)
C7H4NNaO3S · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - S1002 external link
Biochem/physiol Actions
′First generation′ synthetic sugar alternative that has been studied for its carcinogenic potential.
Sigma Aldrich - S6047 external link
Biochem/physiol Actions
′First generation′ synthetic sugar alternative that has been studied for its carcinogenic potential.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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