4-hydroxy-4-(trifluoromethyl)-1λ6-thiane-1,1-dione

• ChemBase ID: 282879
• Molecular Formular: C6H9F3O3S
• Molecular Mass: 218.1940696
• Monoisotopic Mass: 218.02244981
• SMILES: S1(=O)(=O)CCC(C(F)(F)F)(CC1)O
• Canonical SMILES: FC(C1(O)CCS(=O)(=O)CC1)(F)F
• InChI: InChI=1S/C6H9F3O3S/c7-6(8,9)5(10)1-3-13(11,12)4-2-5/h10H,1-4H2
• InChIKey: XCMBHFDPNMMTNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-4-(trifluoromethyl)-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 4-hydroxy-4-(trifluoromethyl)-1λ^6-thiane-1,1-dione
• Synonyms: 4-hydroxy-4-(trifluoromethyl)-1$l^{6}-thiane-1,1-dione

Database IDs

• MDL Number: MFCD16067962
• PubChem SID: 180668410
• PubChem CID: 61644866

CALCULATED PROPERTIES

• Acid pKa: 11.165756
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7996697
• LogD (pH = 7.4): -0.7997432
• Log P: -0.7996688
• Molar Refractivity: 39.431 cm^3
• Polarizability: 15.635605 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.819

Product Information

• Purity: 95%