6-fluoro-2,3-dihydrospiro[1λ6-benzothiopyran-4,4'-imidazolidine]-1,1,2',5'-tetrone

• ChemBase ID: 234299
• Molecular Formular: C11H9FN2O4S
• Molecular Mass: 284.2635632
• Monoisotopic Mass: 284.026706
• SMILES: C12(c3c(S(=O)(=O)CC2)ccc(c3)F)C(=O)NC(=O)N1
• Canonical SMILES: O=C1NC(=O)C2(N1)CCS(=O)(=O)c1c2cc(F)cc1
• InChI: InChI=1S/C11H9FN2O4S/c12-6-1-2-8-7(5-6)11(3-4-19(8,17)18)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)
• InChIKey: YTHRHFDCECODBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2,3-dihydrospiro[1λ^6-benzothiopyran-4,4'-imidazolidine]-1,1,2',5'-tetrone
• IUPAC Traditional name: 6-fluoro-2,3-dihydrospiro[1λ^6-benzothiopyran-4,4'-imidazolidine]-1,1,2',5'-tetrone
• Synonyms: 6'-fluoro-2',3'-dihydro-2H,5H-spiro[imidazolidine-4,4'-thiochromene]-2,5-dione 1',1'-dioxide

Database IDs

• CAS Number: 66892-63-5
• MDL Number: MFCD05267731
• PubChem SID: 164290209
• PubChem CID: 5221308

CALCULATED PROPERTIES

• Acid pKa: 8.990589
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.41433737
• LogD (pH = 7.4): -0.4250788
• Log P: -0.41419864
• Molar Refractivity: 62.4021 cm^3
• Polarizability: 24.559635 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 294 - 296°C
• Hydrophobicity(logP): -0.93

Product Information

• Purity: 95%