methyl 1,1,3-trioxo-2,3-dihydro-1λ6,2-benzothiazole-6-carboxylate

• ChemBase ID: 255929
• Molecular Formular: C9H7NO5S
• Molecular Mass: 241.22058
• Monoisotopic Mass: 241.00449333
• SMILES: S1(=O)(=O)NC(=O)c2c1cc(C(=O)OC)cc2
• Canonical SMILES: COC(=O)c1ccc2c(c1)S(=O)(=O)NC2=O
• InChI: InChI=1S/C9H7NO5S/c1-15-9(12)5-2-3-6-7(4-5)16(13,14)10-8(6)11/h2-4H,1H3,(H,10,11)
• InChIKey: STEQISJLUQULIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01106042
• PubChem SID: 164311839
• PubChem CID: 5062203

CALCULATED PROPERTIES

• Acid pKa: 2.8232365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48362413
• LogD (pH = 7.4): -0.49056458
• Log P: 0.45229048
• Molar Refractivity: 54.4196 cm^3
• Polarizability: 21.192629 Å^3
• Polar Surface Area: 89.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.15

Product Information

• Purity: 95%