4-fluorobenzene-1-thiol; chloropotassium

• ChemBase ID: 94157
• Molecular Formular: C6H5ClFKS
• Molecular Mass: 202.7186032
• Monoisotopic Mass: 201.94215874
• SMILES: Sc1ccc(cc1)F.[K]Cl
• Canonical SMILES: Fc1ccc(cc1)S.[K]Cl
• InChI: InChI=1S/C6H5FS.ClH.K/c7-5-1-3-6(8)4-2-5;;/h1-4,8H;1H;/q;;+1/p-1
• InChIKey: DFLIDOXVSCHHID-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluorobenzene-1-thiol; chloropotassium
• IUPAC Traditional name: 4-fluorobenzenethiol; chloropotassium
• Synonyms: 4-Fluorothiophenol potassium chloride

Database IDs

• MDL Number: MFCD08458008
• PubChem SID: 162080812
• PubChem CID: 44717199

CALCULATED PROPERTIES

• Acid pKa: 5.458613
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.9044826
• LogD (pH = 7.4): 0.89371246
• Log P: 2.2091548
• Molar Refractivity: 34.2842 cm^3
• Polarizability: 13.021567 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true