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

• ChemBase ID: 233146
• Molecular Formular: C9H7FO3S
• Molecular Mass: 214.2134832
• Monoisotopic Mass: 214.0099933
• SMILES: S1(=O)(=O)c2c(C(=O)CC1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)C(=O)CCS2(=O)=O
• InChI: InChI=1S/C9H7FO3S/c10-6-1-2-9-7(5-6)8(11)3-4-14(9,12)13/h1-2,5H,3-4H2
• InChIKey: YAULHFQMJFXBNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-3,4-dihydro-2H-1λ^6-benzothiopyran-1,1,4-trione
• IUPAC Traditional name: 6-fluoro-2,3-dihydro-1λ^6-benzothiopyran-1,1,4-trione
• Synonyms: 6-fluoro-2,3-dihydro-4H-thiochromen-4-one 1,1-dioxide

Database IDs

• MDL Number: MFCD00728617
• PubChem SID: 164289056
• PubChem CID: 2741271

CALCULATED PROPERTIES

• Acid pKa: 13.5664835
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6044348
• LogD (pH = 7.4): 0.6044345
• Log P: 0.6044348
• Molar Refractivity: 48.7381 cm^3
• Polarizability: 19.11591 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 0.559

Product Information

• Purity: 95%