6-fluoro-2-sulfanylidene-2,3-dihydro-1H-1,3-benzodiazole-4-carboxylic acid

• ChemBase ID: 261354
• Molecular Formular: C8H5FN2O2S
• Molecular Mass: 212.2009032
• Monoisotopic Mass: 212.00557663
• SMILES: c1(c2c([nH]c(=S)[nH]2)cc(c1)F)C(=O)O
• Canonical SMILES: Fc1cc2[nH]c(=S)[nH]c2c(c1)C(=O)O
• InChI: InChI=1S/C8H5FN2O2S/c9-3-1-4(7(12)13)6-5(2-3)10-8(14)11-6/h1-2H,(H,12,13)(H2,10,11,14)
• InChIKey: ASXXJQDETZYEJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-sulfanylidene-2,3-dihydro-1H-1,3-benzodiazole-4-carboxylic acid
• IUPAC Traditional name: 6-fluoro-2-sulfanylidene-1,3-dihydro-1,3-benzodiazole-4-carboxylic acid
• Synonyms: 6-fluoro-2-sulfanylidene-2,3-dihydro-1H-1,3-benzodiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD12912867
• PubChem SID: 164317264
• PubChem CID: 45791780

CALCULATED PROPERTIES

• Acid pKa: 3.1063259
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.11910812
• LogD (pH = 7.4): -1.0984311
• Log P: 2.4855638
• Molar Refractivity: 55.4583 cm^3
• Polarizability: 19.226776 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 374 - 376°C
• Hydrophobicity(logP): 1.672

Product Information

• Purity: 95%