sodium 1,1,3-trioxo-2,3-dihydro-1λ6,2-benzothiazol-2-ide hydrate

• ChemBase ID: 123353
• Molecular Formular: C7H6NNaO4S
• Molecular Mass: 223.18161
• Monoisotopic Mass: 222.99152296
• SMILES: S1(=O)(=O)[N-]C(=O)c2c1cccc2.[Na+].O
• Canonical SMILES: O=C1[N-]S(=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

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1,1,3-trioxo-2,3-dihydro-1λ^6,2-benzothiazol-2-ide hydrate
• IUPAC Traditional name: sodium 1,1,3-trioxo-2H-1λ^6,2-benzothiazol-2-ide hydrate
• Synonyms: sodium 3-oxo-3H-benzo[d]isothiazol-2-ide 1,1-dioxide hydrate; 1,2-Benzisothiazol-3(2H)-one 1,1-dioxide sodium salt hydrate; Saccharin sodium hydrate; o-Benzoic sulfimide sodium salt hydrate; 糖精钠水合物

Database IDs

• CAS Number: 82385-42-0
• EC Number: 204-886-1
• MDL Number: MFCD00151213
• Beilstein Number: 3599229
• Merck Index: 148312
• PubChem SID: 162217706
• PubChem CID: 443755

CALCULATED PROPERTIES

• Acid pKa: 1.9444175
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.49319345
• LogD (pH = 7.4): -0.49411914
• Log P: 0.44881353
• Molar Refractivity: 41.5943 cm^3
• Polarizability: 16.39946 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• RTECS: DE4550000
• TSCA Listed: 是

Product Information

• Purity: 99%
• Salt Data: Na+, H2O

REFERENCES

• Effective catalyst for the silylation of a wide range of functional groups by Hexamethyldisilazane, A15139: J. Org. Chem., 47, 3966 (1982).