ethyl 3-methanesulfonyl-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate

• ChemBase ID: 82587
• Molecular Formular: C14H18O5S2
• Molecular Mass: 330.41972
• Monoisotopic Mass: 330.05956568
• SMILES: s1c(c2c(c1C(=O)OCC)CC(CC2=O)(C)C)S(=O)(=O)C
• Canonical SMILES: CCOC(=O)c1sc(c2c1CC(C)(C)CC2=O)S(=O)(=O)C
• InChI: InChI=1S/C14H18O5S2/c1-5-19-12(16)11-8-6-14(2,3)7-9(15)10(8)13(20-11)21(4,17)18/h5-7H2,1-4H3
• InChIKey: VWTILAZGQNBROA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-methanesulfonyl-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate
• IUPAC Traditional name: ethyl 3-methanesulfonyl-6,6-dimethyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylate
• Synonyms: ethyl 6,6-dimethyl-3-(methylsulphonyl)-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carboxylate

Database IDs

• CAS Number: 172516-46-0
• MDL Number: MFCD00085070
• PubChem SID: 162069706
• PubChem CID: 2778794

CALCULATED PROPERTIES

• Acid pKa: 16.049576
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1476617
• LogD (pH = 7.4): 2.1476617
• Log P: 2.1476617
• Molar Refractivity: 80.1777 cm^3
• Polarizability: 31.782272 Å^3
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true