6-nitro-2,3-dihydro-1$l^{6},2-benzothiazole-1,1,3-trione

• ChemBase ID: 67996
• Molecular Formular: C7H4N2O5S
• Molecular Mass: 228.18206
• Monoisotopic Mass: 227.98409224
• SMILES: S1(=O)(=O)NC(=O)c2c1cc(cc2)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)S(=O)(=O)NC2=O
• InChI: InChI=1S/C7H4N2O5S/c10-7-5-2-1-4(9(11)12)3-6(5)15(13,14)8-7/h1-3H,(H,8,10)
• InChIKey: HZZFBUZSKAVIOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-2,3-dihydro-1$l^{6},2-benzothiazole-1,1,3-trione; 6-nitro-2,3-dihydro-1λ^6,2-benzothiazole-1,1,3-trione
• IUPAC Traditional name: 6-nitro-2H-1$l^{6},2-benzothiazole-1,1,3-trione; 6-nitro-2H-1λ^6,2-benzothiazole-1,1,3-trione
• Synonyms: 6-Nitrobenzo[d]isothiazol-3(2H)-one 1,1-dioxide; 6-Nitro-1,2-benzisothiazolin-3-one 1,1-dioxide

Database IDs

• CAS Number: 22952-24-5
• MDL Number: MFCD00110677
• PubChem SID: 162033728
• PubChem CID: 100187

CALCULATED PROPERTIES

• Acid pKa: 2.7968626
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.54752713
• LogD (pH = 7.4): -0.55406266
• Log P: 0.3887977
• Molar Refractivity: 48.7148 cm^3
• Polarizability: 18.740587 Å^3
• Polar Surface Area: 106.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%