sodium 1,1-dioxo-1$l^{6},2-benzothiazol-3-olate

• ChemBase ID: 102726
• Molecular Formular: C7H4NNaO3S
• Molecular Mass: 205.16633
• Monoisotopic Mass: 204.98095827
• SMILES: [Na+].[O-]C1=NS(=O)(=O)c2c1cccc2
• Canonical SMILES: [O-]C1=NS(=O)(=O)c2c1cccc2.[Na+]
• InChI: InChI=1S/C7H5NO3S.Na/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h1-4H,(H,8,9);/q;+1/p-1
• InChIKey: WINXNKPZLFISPD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1,1-dioxo-1$l^{6},2-benzothiazol-3-olate
• IUPAC Traditional name: potassium 1,1-dioxo-1$l^{6},2-benzothiazol-3-olate
• Synonyms: 1,2-Benzisothiazolin-3-one-1,1-Dioxide Sodium Salt; Sodium o-Benzosulfimide; 2,3-Dihydro-3-oxobenzisosulfonazole sodium salt; SACCHARIN SODIUM SALT

Database IDs

• CAS Number: 128-44-9
• EC Number: 204-886-1
• PubChem SID: 162088501
• PubChem CID: 23675258

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.64877653
• LogD (pH = 7.4): -0.76333463
• Log P: 0.81631434
• Molar Refractivity: 53.2663 cm^3
• Polarizability: 16.711176 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 5.8270383
• H Acceptors: 4
• H Donor: 0

PROPERTIES

Physical Property

• Melting Point: 228-230°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: DE4550000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

DETAILS

MP Biomedicals - 02102831

Water Soluble
Sodium Salt
Crystalline