4-(benzylsulfanyl)benzoic acid

• ChemBase ID: 260860
• Molecular Formular: C14H12O2S
• Molecular Mass: 244.30888
• Monoisotopic Mass: 244.05580062
• SMILES: C(=O)(c1ccc(SCc2ccccc2)cc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)SCc1ccccc1
• InChI: InChI=1S/C14H12O2S/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16)
• InChIKey: BIGZCUUCDAVUIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzylsulfanyl)benzoic acid
• IUPAC Traditional name: 4-(benzylsulfanyl)benzoic acid
• Synonyms: 4-(benzylsulfanyl)benzoic acid

Database IDs

• MDL Number: MFCD06804476
• PubChem SID: 164316770
• PubChem CID: 309763

CALCULATED PROPERTIES

• Acid pKa: 4.093679
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4599645
• LogD (pH = 7.4): 0.77683926
• Log P: 3.879741
• Molar Refractivity: 70.7349 cm^3
• Polarizability: 27.132195 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 4.076

Product Information

• Purity: 95%