5,6-dimethoxy-2,3-dihydro-1λ6,2-benzothiazole-1,1,3-trione

• ChemBase ID: 267857
• Molecular Formular: C9H9NO5S
• Molecular Mass: 243.23646
• Monoisotopic Mass: 243.02014339
• SMILES: S1(=O)(=O)NC(=O)c2c1cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)C(=O)NS2(=O)=O
• InChI: InChI=1S/C9H9NO5S/c1-14-6-3-5-8(4-7(6)15-2)16(12,13)10-9(5)11/h3-4H,1-2H3,(H,10,11)
• InChIKey: SUIQIOALWGAJCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethoxy-2,3-dihydro-1λ^6,2-benzothiazole-1,1,3-trione
• IUPAC Traditional name: 5,6-dimethoxy-2H-1λ^6,2-benzothiazole-1,1,3-trione
• Synonyms: 5,6-dimethoxy-2,3-dihydro-1$l^{6},2-benzothiazole-1,1,3-trione

Database IDs

• MDL Number: MFCD16547663
• PubChem SID: 164323767
• PubChem CID: 47003136

CALCULATED PROPERTIES

• Acid pKa: 2.840753
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.80215734
• LogD (pH = 7.4): -0.8093804
• Log P: 0.13347098
• Molar Refractivity: 55.3207 cm^3
• Polarizability: 21.788725 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 0.752

Product Information

• Purity: 95%