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

• ChemBase ID: 83195
• Molecular Formular: C8H6O2S
• Molecular Mass: 166.19704
• Monoisotopic Mass: 166.00885043
• SMILES: S1(=O)(=O)C=Cc2c1cccc2
• Canonical SMILES: O=S1(=O)C=Cc2c1cccc2
• InChI: InChI=1S/C8H6O2S/c9-11(10)6-5-7-3-1-2-4-8(7)11/h1-6H
• InChIKey: FRJNKYGTHPUSJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1$l^{6}-benzothiophene-1,1-dione; 1λ^6-benzothiophene-1,1-dione
• IUPAC Traditional name: benzo(B)thiophene S,S-dioxide
• Synonyms: 1-benzothiophene 1,1-dioxide; 1H-1lambda~6~-benzo[b]thiophene-1,1-dione; Thianaphthene 1,1-dioxide; Benzo[b]thiophene 1,1-dioxide; 苯并[b]噻吩 1,1-二氧化物

Database IDs

• CAS Number: 825-44-5
• EC Number: 212-544-8
• MDL Number: MFCD00052178
• Beilstein Number: 116442
• PubChem SID: 162070314
• PubChem CID: 69997

CALCULATED PROPERTIES

• Acid pKa: 18.904964
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1757954
• LogD (pH = 7.4): 1.1757954
• Log P: 1.1757954
• Molar Refractivity: 43.3087 cm^3
• Polarizability: 17.249784 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-138°C; 141 - 143°C
• Hydrophobicity(logP): 1.032

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%; 97%; 98%