2,3-dihydro-1λ6,2-benzothiazole-1,1,3-trione calcium dihydride hydrate

• ChemBase ID: 131227
• Molecular Formular: C7H7CaNO4S
• Molecular Mass: 241.27778
• Monoisotopic Mass: 240.97216969
• SMILES: c1ccc2c(c1)C(=O)NS2(=O)=O.O.[Ca]
• Canonical SMILES: O=C1NS(=O)(=O)c2c1cccc2.O.[Ca]
• InChI: InChI=1S/C7H5NO3S.Ca.H2O/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;;/h1-4H,(H,8,9);;1H2
• InChIKey: FJCBEDPGTMUUQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1λ^6,2-benzothiazole-1,1,3-trione calcium dihydride hydrate
• IUPAC Traditional name: saccharine calcium dihydride hydrate
• Synonyms: 2,3-Dihydro-3-oxobenzisosulfonazole; Saccharin calcium salt; 糖精 半钙盐; 邻磺酰苯甲酰亚胺; 糖精 钙盐

Database IDs

• CAS Number: 6381-91-5
• PubChem SID: 162225505
• PubChem CID: 71308405

CALCULATED PROPERTIES

• Acid pKa: 1.9444175
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.49319345
• LogD (pH = 7.4): -0.49411914
• Log P: 0.44881353
• Molar Refractivity: 42.3943 cm^3
• Polarizability: 16.667791 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 22-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves