4-(pyridin-2-ylsulfanyl)benzoic acid

• ChemBase ID: 266043
• Molecular Formular: C12H9NO2S
• Molecular Mass: 231.27036
• Monoisotopic Mass: 231.03539953
• SMILES: C(=O)(c1ccc(Sc2ncccc2)cc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)Sc1ccccn1
• InChI: InChI=1S/C12H9NO2S/c14-12(15)9-4-6-10(7-5-9)16-11-3-1-2-8-13-11/h1-8H,(H,14,15)
• InChIKey: ZBGAGYNJDAOUCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-2-ylsulfanyl)benzoic acid
• IUPAC Traditional name: 4-(pyridin-2-ylsulfanyl)benzoic acid
• Synonyms: 4-(pyridin-2-ylsulfanyl)benzoic acid

Database IDs

• MDL Number: MFCD03644666
• PubChem SID: 164321953
• PubChem CID: 4252880

CALCULATED PROPERTIES

• Acid pKa: 4.0222144
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6813935
• LogD (pH = 7.4): 0.034515046
• Log P: 2.9683354
• Molar Refractivity: 64.1549 cm^3
• Polarizability: 24.393064 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 3.328

Product Information

• Purity: 95%