8-fluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid

• ChemBase ID: 234258
• Molecular Formular: C12H7FO2S2
• Molecular Mass: 266.3111832
• Monoisotopic Mass: 265.98714968
• SMILES: c12sc(cc1CSc1c2cc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc2c(c1)c1sc(cc1CS2)C(=O)O
• InChI: InChI=1S/C12H7FO2S2/c13-7-1-2-9-8(4-7)11-6(5-16-9)3-10(17-11)12(14)15/h1-4H,5H2,(H,14,15)
• InChIKey: ABVWPIVEGZQKRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid
• IUPAC Traditional name: 8-fluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid
• Synonyms: 8-fluoro-4H-thieno[3,2-c]thiochromene-2-carboxylic acid

Database IDs

• MDL Number: MFCD06357423
• PubChem SID: 164290168
• PubChem CID: 4995911

CALCULATED PROPERTIES

• Acid pKa: 3.3384497
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4597032
• LogD (pH = 7.4): 0.18834126
• Log P: 3.60601
• Molar Refractivity: 66.7035 cm^3
• Polarizability: 26.122221 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 4.086

Product Information

• Purity: 95%