ethyl 3-oxo-4-(1,1,3-trioxo-2,3-dihydro-1λ6,2-benzothiazol-2-yl)butanoate

• ChemBase ID: 232122
• Molecular Formular: C13H13NO6S
• Molecular Mass: 311.31042
• Monoisotopic Mass: 311.04635814
• SMILES: S1(=O)(=O)N(C(=O)c2c1cccc2)CC(=O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(=O)CN1C(=O)c2c(S1(=O)=O)cccc2
• InChI: InChI=1S/C13H13NO6S/c1-2-20-12(16)7-9(15)8-14-13(17)10-5-3-4-6-11(10)21(14,18)19/h3-6H,2,7-8H2,1H3
• InChIKey: BZENDRQFWGLDRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxo-4-(1,1,3-trioxo-2,3-dihydro-1λ^6,2-benzothiazol-2-yl)butanoate
• IUPAC Traditional name: ethyl 3-oxo-4-(1,1,3-trioxo-1λ^6,2-benzothiazol-2-yl)butanoate
• Synonyms: 3-Oxo-4-(1,1,3-trioxo-1,3-dihydro-1lambda*6*-benzo[d]isothiazol-2-yl)-butyric acid ethyl ester

Database IDs

• MDL Number: MFCD04621690
• PubChem SID: 164288032
• PubChem CID: 2394013

CALCULATED PROPERTIES

• Acid pKa: 9.733987
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1083369
• LogD (pH = 7.4): 1.1063554
• Log P: 0.87502885
• Molar Refractivity: 72.7885 cm^3
• Polarizability: 28.638863 Å^3
• Polar Surface Area: 97.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 0.889

Product Information

• Purity: 95%