7-fluoro-3-methyl-1λ6-benzothiophene-1,1-dione

• ChemBase ID: 243022
• Molecular Formular: C9H7FO2S
• Molecular Mass: 198.2140832
• Monoisotopic Mass: 198.01507868
• SMILES: S1(=O)(=O)c2c(C(=C1)C)cccc2F
• Canonical SMILES: CC1=CS(=O)(=O)c2c1cccc2F
• InChI: InChI=1S/C9H7FO2S/c1-6-5-13(11,12)9-7(6)3-2-4-8(9)10/h2-5H,1H3
• InChIKey: MZPZNYIHHFYLJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-3-methyl-1λ^6-benzothiophene-1,1-dione
• IUPAC Traditional name: 7-fluoro-3-methyl-1λ^6-benzothiophene-1,1-dione
• Synonyms: 7-fluoro-3-methyl-1$l^{6}-benzothiophene-1,1-dione

Database IDs

• MDL Number: MFCD22578576
• PubChem SID: 164298932
• PubChem CID: 71757146

CALCULATED PROPERTIES

• Acid pKa: 18.868513
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6178919
• LogD (pH = 7.4): 1.6178919
• Log P: 1.6178919
• Molar Refractivity: 47.8071 cm^3
• Polarizability: 18.80269 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.82

Product Information

• Purity: 95%