4-(4-methoxyphenyl)-1,7λ6-dithia-4-azaspiro[4.4]nonane-3,7,7-trione

• ChemBase ID: 235614
• Molecular Formular: C13H15NO4S2
• Molecular Mass: 313.3925
• Monoisotopic Mass: 313.04424997
• SMILES: C12(N(C(=O)CS1)c1ccc(cc1)OC)CS(=O)(=O)CC2
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CSC21CCS(=O)(=O)C2
• InChI: InChI=1S/C13H15NO4S2/c1-18-11-4-2-10(3-5-11)14-12(15)8-19-13(14)6-7-20(16,17)9-13/h2-5H,6-9H2,1H3
• InChIKey: DBIDUCUZDRKEKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-1,7λ^6-dithia-4-azaspiro[4.4]nonane-3,7,7-trione
• IUPAC Traditional name: 4-(4-methoxyphenyl)-1,7λ^6-dithia-4-azaspiro[4.4]nonane-3,7,7-trione
• Synonyms: 4-(4-methoxyphenyl)-1,7$l^{6}-dithia-4-azaspiro[4.4]nonane-3,7,7-trione

Database IDs

• MDL Number: MFCD08143362
• PubChem SID: 164291524
• PubChem CID: 16805435

CALCULATED PROPERTIES

• Acid pKa: 17.606897
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.53891176
• LogD (pH = 7.4): 0.53891176
• Log P: 0.53891176
• Molar Refractivity: 76.4713 cm^3
• Polarizability: 30.942238 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.224

Product Information

• Purity: 95%