4-hydroxy-2-methyl-1,1-dioxo-2H,3H,4H-1λ6,7-thieno[2,3-b][1λ6]thiopyran-6-sulfonamide

• ChemBase ID: 167588
• Molecular Formular: C8H11NO5S3
• Molecular Mass: 297.37164
• Monoisotopic Mass: 296.97993546
• SMILES: C1(CC(c2c(S1(=O)=O)sc(c2)S(=O)(=O)N)O)C
• Canonical SMILES: OC1CC(C)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N
• InChI: InChI=1S/C8H11NO5S3/c1-4-2-6(10)5-3-7(17(9,13)14)15-8(5)16(4,11)12/h3-4,6,10H,2H2,1H3,(H2,9,13,14)
• InChIKey: ZXSUWHJGLUHKPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-methyl-1,1-dioxo-2H,3H,4H-1λ^6,7-thieno[2,3-b][1λ^6]thiopyran-6-sulfonamide
• IUPAC Traditional name: 4-hydroxy-2-methyl-1,1-dioxo-2H,3H,4H-1λ^6,7-thieno[2,3-b][1λ^6]thiopyran-6-sulfonamide
• Synonyms: 5,6-Dihydro-4-hydroxy-6-methyl-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-Dioxide

Database IDs

• CAS Number: 120279-26-7
• PubChem SID: 162261721
• PubChem CID: 14392086

CALCULATED PROPERTIES

• Acid pKa: 8.1169405
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5671037
• LogD (pH = 7.4): -0.6330115
• Log P: -0.5661754
• Molar Refractivity: 61.2804 cm^3
• Polarizability: 25.992016 Å^3
• Polar Surface Area: 114.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid
• Melting Point: 194-196°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D449005

Dorzolamide intermediate.