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

• ChemBase ID: 250822
• Molecular Formular: C9H7FO3S
• Molecular Mass: 214.2134832
• Monoisotopic Mass: 214.0099933
• SMILES: S1(=O)(=O)c2c(C(=O)CC1)cccc2F
• Canonical SMILES: O=C1CCS(=O)(=O)c2c1cccc2F
• InChI: InChI=1S/C9H7FO3S/c10-7-3-1-2-6-8(11)4-5-14(12,13)9(6)7/h1-3H,4-5H2
• InChIKey: GGROUAVJFZEUQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-3,4-dihydro-2H-1λ^6-benzothiopyran-1,1,4-trione
• IUPAC Traditional name: 8-fluoro-2,3-dihydro-1λ^6-benzothiopyran-1,1,4-trione
• Synonyms: 8-fluoro-2,3-dihydro-4H-thiochromen-4-one 1,1-dioxide

Database IDs

• MDL Number: MFCD07687983
• PubChem SID: 164306732
• PubChem CID: 7131543

CALCULATED PROPERTIES

• Acid pKa: 13.638079
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6044348
• LogD (pH = 7.4): 0.60443455
• Log P: 0.6044348
• Molar Refractivity: 48.7381 cm^3
• Polarizability: 19.117619 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 0.559

Product Information

• Purity: 95%