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: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1,1-dioxo-1λ^6,2-benzothiazol-3-olate hydrate
• IUPAC Traditional name: sodium 1,1-dioxo-1λ^6,2-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

Database IDs

• CAS Number: 82385-42-0
• EC Number: 204-886-1
• MDL Number: MFCD00149605
• Beilstein Number: 3599229
• PubChem SID: 24871502; 162226689; 24899685; 24899456
• PubChem CID: 23696271
• E Number: E954

CALCULATED PROPERTIES

• Acid pKa: 4.8270755
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.060320485
• LogD (pH = 7.4): -1.7122787
• 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

PROPERTIES

Physical Property

• Solubility: H2O: soluble1 M at 20 °C, clear, colorless
• Sweetness: 300 × sucrose

Safety Information

• RTECS: DE4550000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (NT); ≥99%
• Grade: analytical standard
• Packaging: pkg of 1 g
• Impurities: ≤0.0005% Phosphorus (P); ≤0.1% Insoluble matter; ≤15% water
• Cation Traces: Al: ≤0.0005%; Ca: ≤0.005%; Cu: ≤0.0005%; Fe: ≤0.0005%; K: ≤0.005%; Mg: ≤0.001%; NH4+: ≤0.05%; Pb: ≤0.001%; Zn: ≤0.0005%
• Antion Traces: chloride (Cl-): ≤0.05%; sulfate (SO42-): ≤0.05%
• Empirical Formula (Hill Notation): C7H4NNaO3S · xH2O

DETAILS

Sigma Aldrich - S1002

Biochem/physiol Actions
′First generation′ synthetic sugar alternative that has been studied for its carcinogenic potential.

Sigma Aldrich - S6047

Biochem/physiol Actions
′First generation′ synthetic sugar alternative that has been studied for its carcinogenic potential.