1,1,3-trioxo-2-(propan-2-yl)-2,3-dihydro-1λ6,2-benzothiazole-6-carboxylic acid

• ChemBase ID: 260911
• Molecular Formular: C11H11NO5S
• Molecular Mass: 269.27374
• Monoisotopic Mass: 269.03579346
• SMILES: S1(=O)(=O)N(C(=O)c2c1cc(C(=O)O)cc2)C(C)C
• Canonical SMILES: CC(N1C(=O)c2c(S1(=O)=O)cc(cc2)C(=O)O)C
• InChI: InChI=1S/C11H11NO5S/c1-6(2)12-10(13)8-4-3-7(11(14)15)5-9(8)18(12,16)17/h3-6H,1-2H3,(H,14,15)
• InChIKey: RSRMBVAPXVTDPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,3-trioxo-2-(propan-2-yl)-2,3-dihydro-1λ^6,2-benzothiazole-6-carboxylic acid
• IUPAC Traditional name: 2-isopropyl-1,1,3-trioxo-1λ^6,2-benzothiazole-6-carboxylic acid
• Synonyms: 1,1,3-trioxo-2-(propan-2-yl)-2,3-dihydro-1$l^{6},2-benzothiazole-6-carboxylic acid

Database IDs

• MDL Number: MFCD10689376
• PubChem SID: 164316821
• PubChem CID: 28259896

CALCULATED PROPERTIES

• Acid pKa: 3.4045036
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9798114
• LogD (pH = 7.4): -2.2983174
• Log P: 1.1034554
• Molar Refractivity: 63.7146 cm^3
• Polarizability: 24.587431 Å^3
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238 - 240°C
• Hydrophobicity(logP): 1.458

Product Information

• Purity: 95%