3-hydroxy-2,3-dihydro-1λ6-benzothiophene-1,1-dione

• ChemBase ID: 61900
• Molecular Formular: C8H8O3S
• Molecular Mass: 184.21232
• Monoisotopic Mass: 184.01941512
• SMILES: S1(=O)(=O)CC(c2c1cccc2)O
• Canonical SMILES: OC1CS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C8H8O3S/c9-7-5-12(10,11)8-4-2-1-3-6(7)8/h1-4,7,9H,5H2
• InChIKey: RVSZMOUZQCRNKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2,3-dihydro-1λ^6-benzothiophene-1,1-dione; 3-hydroxy-2,3-dihydro-1$l^{6}-benzothiophene-1,1-dione
• IUPAC Traditional name: 3-hydroxy-2,3-dihydro-1λ^6-benzothiophene-1,1-dione; 3-hydroxy-2,3-dihydro-1$l^{6}-benzothiophene-1,1-dione
• Synonyms: 3-hydroxy-2,3-dihydro-benzothiophene-1,1-dione; 3-Hydroxy-2,3-dihydro-benzothiophene-1,1- dione

Database IDs

• MDL Number: MFCD20921609
• PubChem SID: 162027639
• PubChem CID: 20243401

CALCULATED PROPERTIES

• Acid pKa: 13.223068
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.086635925
• LogD (pH = 7.4): 0.086635284
• Log P: 0.08663593
• Molar Refractivity: 44.0821 cm^3
• Polarizability: 18.068865 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%