6,7-difluoro-3,4-dihydro-2H-1λ6-benzothiopyran-1,1,4-trione

• ChemBase ID: 273379
• Molecular Formular: C9H6F2O3S
• Molecular Mass: 232.2039464
• Monoisotopic Mass: 232.00057149
• SMILES: S1(=O)(=O)c2c(cc(c(c2)F)F)C(=O)CC1
• Canonical SMILES: Fc1cc2c(cc1F)C(=O)CCS2(=O)=O
• InChI: InChI=1S/C9H6F2O3S/c10-6-3-5-8(12)1-2-15(13,14)9(5)4-7(6)11/h3-4H,1-2H2
• InChIKey: ZVYNFAGJGYRWSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-difluoro-3,4-dihydro-2H-1λ^6-benzothiopyran-1,1,4-trione
• IUPAC Traditional name: 6,7-difluoro-2,3-dihydro-1λ^6-benzothiopyran-1,1,4-trione
• Synonyms: 6,7-difluoro-3,4-dihydro-2H-1$l^{6}-benzothiopyran-1,1,4-trione

Database IDs

• MDL Number: MFCD11642461
• PubChem SID: 164329289
• PubChem CID: 43167472

CALCULATED PROPERTIES

• Acid pKa: 13.645644
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7471367
• LogD (pH = 7.4): 0.7471365
• Log P: 0.7471367
• Molar Refractivity: 48.9545 cm^3
• Polarizability: 18.948376 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 0.65

Product Information

• Purity: 95%