6-amino-1$l^{6}-benzothiophene-1,1-dione

• ChemBase ID: 83197
• Molecular Formular: C8H7NO2S
• Molecular Mass: 181.21168
• Monoisotopic Mass: 181.01974947
• SMILES: S1(=O)(=O)c2c(ccc(c2)N)C=C1
• Canonical SMILES: Nc1ccc2c(c1)S(=O)(=O)C=C2
• InChI: InChI=1S/C8H7NO2S/c9-7-2-1-6-3-4-12(10,11)8(6)5-7/h1-5H,9H2
• InChIKey: KRUCRVZSHWOMHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1$l^{6}-benzothiophene-1,1-dione; 6-amino-1λ^6-benzothiophene-1,1-dione
• IUPAC Traditional name: 6-amino-1$l^{6}-benzothiophene-1,1-dione; 6-amino-1λ^6-benzothiophene-1,1-dione
• Synonyms: 6-Aminobenzo[b]thiophene 1,1-dioxide; 6-amino-1$l^{6}-benzothiophene-1,1-dione

Database IDs

• CAS Number: 20503-40-6
• MDL Number: MFCD00173800
• PubChem SID: 162070316
• PubChem CID: 2779855

CALCULATED PROPERTIES

• Acid pKa: 19.384361
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34663948
• LogD (pH = 7.4): 0.34686652
• Log P: 0.34686944
• Molar Refractivity: 48.0091 cm^3
• Polarizability: 18.399801 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-156°C; 157 - 159°C
• Hydrophobicity(logP): 0.505

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%; TECH