4-fluoro-3-sulfanylbenzoic acid

• ChemBase ID: 279090
• Molecular Formular: C7H5FO2S
• Molecular Mass: 172.1768032
• Monoisotopic Mass: 171.99942862
• SMILES: C(=O)(c1cc(c(cc1)F)S)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)S)F
• InChI: InChI=1S/C7H5FO2S/c8-5-2-1-4(7(9)10)3-6(5)11/h1-3,11H,(H,9,10)
• InChIKey: ZYMLNDHWRTUUHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-sulfanylbenzoic acid
• IUPAC Traditional name: 4-fluoro-3-sulfanylbenzoic acid
• Synonyms: 4-fluoro-3-sulfanylbenzoic acid

Database IDs

• MDL Number: MFCD20441531
• PubChem SID: 164335000
• PubChem CID: 54595133

CALCULATED PROPERTIES

• Acid pKa: 4.049087
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.09719098
• LogD (pH = 7.4): -2.310322
• Log P: 1.8667378
• Molar Refractivity: 41.5404 cm^3
• Polarizability: 15.456158 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 2.659

Product Information

• Purity: 95%