4-fluoro-2-sulfanylbenzoic acid

• ChemBase ID: 259769
• Molecular Formular: C7H5FO2S
• Molecular Mass: 172.1768032
• Monoisotopic Mass: 171.99942862
• SMILES: c1(c(cc(cc1)F)S)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)S)C(=O)O
• InChI: InChI=1S/C7H5FO2S/c8-4-1-2-5(7(9)10)6(11)3-4/h1-3,11H,(H,9,10)
• InChIKey: CZRNYBPPRDZSEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-sulfanylbenzoic acid
• IUPAC Traditional name: 4-fluoro-2-sulfanylbenzoic acid
• Synonyms: 4-fluoro-2-sulfanylbenzoic acid

Database IDs

• CAS Number: 81223-43-0
• MDL Number: MFCD04108495
• PubChem SID: 164315679
• PubChem CID: 12737327

CALCULATED PROPERTIES

• Acid pKa: 3.4764743
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.44155493
• LogD (pH = 7.4): -2.6714575
• Log P: 1.8667378
• Molar Refractivity: 41.5404 cm^3
• Polarizability: 15.455831 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 2.595

Product Information

• Purity: 95%