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

• ChemBase ID: 235625
• Molecular Formular: C12H12ClNO3S2
• Molecular Mass: 317.81158
• Monoisotopic Mass: 316.99471293
• SMILES: C12(N(C(=O)CS1)c1ccc(cc1)Cl)CS(=O)(=O)CC2
• Canonical SMILES: Clc1ccc(cc1)N1C(=O)CSC21CCS(=O)(=O)C2
• InChI: InChI=1S/C12H12ClNO3S2/c13-9-1-3-10(4-2-9)14-11(15)7-18-12(14)5-6-19(16,17)8-12/h1-4H,5-8H2
• InChIKey: UTQFUMQFYGCSOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08143597
• PubChem SID: 164291535
• PubChem CID: 22694166

CALCULATED PROPERTIES

• Acid pKa: 17.600853
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3006277
• LogD (pH = 7.4): 1.3006277
• Log P: 1.3006277
• Molar Refractivity: 74.8129 cm^3
• Polarizability: 30.31766 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.018

Product Information

• Purity: 95%