1,1,3-trioxo-2,3-dihydro-1λ6,2-benzothiazole-5-carboxylic acid

• ChemBase ID: 269325
• Molecular Formular: C8H5NO5S
• Molecular Mass: 227.194
• Monoisotopic Mass: 226.98884327
• SMILES: S1(=O)(=O)NC(=O)c2c1ccc(c2)C(=O)O
• Canonical SMILES: O=C1NS(=O)(=O)c2c1cc(cc2)C(=O)O
• InChI: InChI=1S/C8H5NO5S/c10-7-5-3-4(8(11)12)1-2-6(5)15(13,14)9-7/h1-3H,(H,9,10)(H,11,12)
• InChIKey: JNAXNQWQGXRBTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,3-trioxo-2,3-dihydro-1λ^6,2-benzothiazole-5-carboxylic acid
• IUPAC Traditional name: 1,1,3-trioxo-2H-1λ^6,2-benzothiazole-5-carboxylic acid
• Synonyms: 1,1,3-trioxo-2,3-dihydro-1$l^{6},2-benzothiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD16036686
• PubChem SID: 164325235
• PubChem CID: 14955937

CALCULATED PROPERTIES

• Acid pKa: 2.7098954
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7307022
• LogD (pH = 7.4): -4.1813607
• Log P: 0.10639642
• Molar Refractivity: 49.6505 cm^3
• Polarizability: 19.156097 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 0.939

Product Information

• Purity: 95%