2-[(1,1,3-trioxo-2,3-dihydro-1$l^{6},2-benzothiazol-2-yl)calcio]-2,3-dihydro-1$l^{6},2-benzothiazole-1,1,3-trione hydrate

• ChemBase ID: 103521
• Molecular Formular: C14H10CaN2O7S2
• Molecular Mass: 422.4464
• Monoisotopic Mass: 421.95553365
• SMILES: O.O=C1N([Ca]N2C(=O)c3c(cccc3)S2(=O)=O)S(=O)(=O)c2ccccc12
• Canonical SMILES: O=C1c2ccccc2S(=O)(=O)N1[Ca]N1C(=O)c2c(S1(=O)=O)cccc2.O
• InChI: InChI=1S/2C7H5NO3S.Ca.H2O/c2*9-7-5-3-1-2-4-6(5)12(10,11)8-7;;/h2*1-4H,(H,8,9);;1H2/q;;+2;/p-2
• InChIKey: MQRKKLAGBPVXCD-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,1,3-trioxo-2,3-dihydro-1$l^{6},2-benzothiazol-2-yl)calcio]-2,3-dihydro-1$l^{6},2-benzothiazole-1,1,3-trione hydrate
• IUPAC Traditional name: 2-[(1,1,3-trioxo-1$l^{6},2-benzothiazol-2-yl)calcio]-1$l^{6},2-benzothiazole-1,1,3-trione hydrate
• Synonyms: 1,2-Benzisothiazolin-3-one-1,1-Dioxide, Calcium Salt; Calcium o-Benzosulfimide; 2,3-Dihydro-3-oxobenzisosulfonazole; SACCHARIN

Database IDs

• CAS Number: 6381-91-5
• PubChem SID: 162103092
• PubChem CID: 44134940

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.8754
• LogD (pH = 7.4): 0.8754
• Log P: 0.8754
• Molar Refractivity: 83.1886 cm^3
• Polarizability: 35.328457 Å^3
• Polar Surface Area: 108.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228-230°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02152039

Calcium Salt
Crystalline