5,7-dimethoxy-2,3-dihydro-1λ6,2-benzothiazole-1,1,3-trione

• ChemBase ID: 248380
• Molecular Formular: C9H9NO5S
• Molecular Mass: 243.23646
• Monoisotopic Mass: 243.02014339
• SMILES: S1(=O)(=O)NC(=O)c2c1c(cc(c2)OC)OC
• Canonical SMILES: COc1cc(OC)c2c(c1)C(=O)NS2(=O)=O
• InChI: InChI=1S/C9H9NO5S/c1-14-5-3-6-8(7(4-5)15-2)16(12,13)10-9(6)11/h3-4H,1-2H3,(H,10,11)
• InChIKey: RMIMOFZZDXCGRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethoxy-2,3-dihydro-1λ^6,2-benzothiazole-1,1,3-trione
• IUPAC Traditional name: 5,7-dimethoxy-2H-1λ^6,2-benzothiazole-1,1,3-trione
• Synonyms: 5,7-dimethoxy-2,3-dihydro-1$l^{6},2-benzothiazole-1,1,3-trione

Database IDs

• PubChem SID: 164304290
• PubChem CID: 71758465

CALCULATED PROPERTIES

• Acid pKa: 2.7518218
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8035004
• LogD (pH = 7.4): -0.80939764
• Log P: 0.13347098
• Molar Refractivity: 55.3207 cm^3
• Polarizability: 21.79035 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.102

Product Information

• Purity: null%