2-methyl-1,1,3-trioxo-2,3-dihydro-1λ6,2-benzothiazole-6-carboxylic acid

• ChemBase ID: 261080
• Molecular Formular: C9H7NO5S
• Molecular Mass: 241.22058
• Monoisotopic Mass: 241.00449333
• SMILES: S1(=O)(=O)N(C(=O)c2c1cc(C(=O)O)cc2)C
• Canonical SMILES: OC(=O)c1ccc2c(c1)S(=O)(=O)N(C2=O)C
• InChI: InChI=1S/C9H7NO5S/c1-10-8(11)6-3-2-5(9(12)13)4-7(6)16(10,14)15/h2-4H,1H3,(H,12,13)
• InChIKey: NZSRPPKHNOENTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11200973
• PubChem SID: 164316990
• PubChem CID: 29062371

CALCULATED PROPERTIES

• Acid pKa: 3.4064057
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7513747
• LogD (pH = 7.4): -3.0712152
• Log P: 0.3300725
• Molar Refractivity: 54.5472 cm^3
• Polarizability: 20.961609 Å^3
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 0.62

Product Information

• Purity: 95%