2-{[(4-cyanophenyl)methyl]sulfanyl}benzoic acid

• ChemBase ID: 231178
• Molecular Formular: C15H11NO2S
• Molecular Mass: 269.31834
• Monoisotopic Mass: 269.0510496
• SMILES: c1(C(=O)O)c(SCc2ccc(C#N)cc2)cccc1
• Canonical SMILES: N#Cc1ccc(cc1)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C15H11NO2S/c16-9-11-5-7-12(8-6-11)10-19-14-4-2-1-3-13(14)15(17)18/h1-8H,10H2,(H,17,18)
• InChIKey: NCFIAZPXLCPUKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-cyanophenyl)methyl]sulfanyl}benzoic acid
• IUPAC Traditional name: 2-{[(4-cyanophenyl)methyl]sulfanyl}benzoic acid
• Synonyms: 2-(4-Cyano-benzylsulfanyl)-benzoic acid

Database IDs

• CAS Number: 100961-52-2
• MDL Number: MFCD02755584
• PubChem SID: 164287088
• PubChem CID: 2432646

CALCULATED PROPERTIES

• Acid pKa: 3.4041922
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6522726
• LogD (pH = 7.4): 0.33398494
• Log P: 3.7358372
• Molar Refractivity: 76.4565 cm^3
• Polarizability: 28.962196 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 210°C
• Hydrophobicity(logP): 2.809

Product Information

• Purity: 95%