(7S)-7-(furan-2-yl)-octahydro-1λ6-benzothiophene-1,1,3,5-tetrone

• ChemBase ID: 186135
• Molecular Formular: C12H12O5S
• Molecular Mass: 268.28568
• Monoisotopic Mass: 268.04054448
• SMILES: S1(=O)(=O)C2C(C(=O)C1)CC(=O)C[C@H]2c1occc1
• Canonical SMILES: O=C1CC2C(=O)CS(=O)(=O)C2[C@@H](C1)c1ccco1
• InChI: InChI=1S/C12H12O5S/c13-7-4-8-10(14)6-18(15,16)12(8)9(5-7)11-2-1-3-17-11/h1-3,8-9,12H,4-6H2/t8?,9-,12?/m0/s1
• InChIKey: BRTRVYZLNRQNNY-XEVUQIKYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S)-7-(furan-2-yl)-octahydro-1λ^6-benzothiophene-1,1,3,5-tetrone
• IUPAC Traditional name: (7S)-7-(furan-2-yl)-hexahydro-1λ^6-benzothiophene-1,1,3,5-tetrone

Database IDs

• PubChem SID: 164242045
• PubChem CID: 42648541

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.06569945
• LogD (pH = 7.4): -0.066156395
• Log P: -0.06569362
• Molar Refractivity: 61.8642 cm^3
• Polarizability: 24.930424 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 10.371592

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds