4-methyl-1,1,3-trioxo-2H,3H-1λ6,6,2-thieno[3,2-d][1λ6,2]thiazole-5-carboxylic acid

• ChemBase ID: 233879
• Molecular Formular: C7H5NO5S2
• Molecular Mass: 247.2483
• Monoisotopic Mass: 246.96091427
• SMILES: S1(=O)(=O)c2c(C(=O)N1)c(c(s2)C(=O)O)C
• Canonical SMILES: OC(=O)c1sc2c(c1C)C(=O)NS2(=O)=O
• InChI: InChI=1S/C7H5NO5S2/c1-2-3-5(9)8-15(12,13)7(3)14-4(2)6(10)11/h1H3,(H,8,9)(H,10,11)
• InChIKey: WKVNXWCPKKAPFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,1,3-trioxo-2H,3H-1λ^6,6,2-thieno[3,2-d][1λ^6,2]thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-1,1,3-trioxo-2H-1λ^6,6,2-thieno[3,2-d][1λ^6,2]thiazole-5-carboxylic acid
• Synonyms: 4-methyl-3-oxo-2,3-dihydrothieno[3,2-d]isothiazole-5-carboxylic acid 1,1-dioxide

Database IDs

• MDL Number: MFCD04627317
• PubChem SID: 164289789
• PubChem CID: 4987900

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.0425687
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4575973
• LogD (pH = 7.4): -3.7037163
• Log P: 0.6986952
• Molar Refractivity: 50.7415 cm^3
• Polarizability: 19.789534 Å^3
• Polar Surface Area: 100.54 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.859

Product Information

• Purity: 95%