2-(2-oxopropyl)-2,3-dihydro-1λ6,2-benzothiazole-1,1,3-trione

• ChemBase ID: 76762
• Molecular Formular: C10H9NO4S
• Molecular Mass: 239.24776
• Monoisotopic Mass: 239.02522877
• SMILES: O=S1(=O)c2c(cccc2)C(=O)N1CC(=O)C
• Canonical SMILES: CC(=O)CN1C(=O)c2c(S1(=O)=O)cccc2
• InChI: InChI=1S/C10H9NO4S/c1-7(12)6-11-10(13)8-4-2-3-5-9(8)16(11,14)15/h2-5H,6H2,1H3
• InChIKey: FIKYUYWVOVLHRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxopropyl)-2,3-dihydro-1λ^6,2-benzothiazole-1,1,3-trione; 2-(2-oxopropyl)-2,3-dihydro-1$l^{6},2-benzothiazole-1,1,3-trione
• IUPAC Traditional name: 2-(2-oxopropyl)-1λ^6,2-benzothiazole-1,1,3-trione; 2-(2-oxopropyl)-1$l^{6},2-benzothiazole-1,1,3-trione
• Synonyms: 1,1-Dioxo-2-(2-oxo-propyl)-1,2-dihydro-1lambda*6*-benzo[d]isothiazol-3-one; 2-(2-Oxopropyl)-1H-1,2-benzisothiazole-1,1,3(2H)-trione; 2-(2-Oxopropyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide

Database IDs

• CAS Number: 40506-05-6
• MDL Number: MFCD00129977
• PubChem SID: 162041665
• PubChem CID: 706033

CALCULATED PROPERTIES

• Acid pKa: 18.31427
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4800984
• LogD (pH = 7.4): 0.4800984
• Log P: 0.4800984
• Molar Refractivity: 56.9267 cm^3
• Polarizability: 22.27683 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 0.348

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%