4-[(2-cyanophenyl)sulfanyl]benzoic acid

• ChemBase ID: 286483
• Molecular Formular: C14H9NO2S
• Molecular Mass: 255.29176
• Monoisotopic Mass: 255.03539953
• SMILES: N#Cc1c(Sc2ccc(C(=O)O)cc2)cccc1
• Canonical SMILES: N#Cc1ccccc1Sc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H9NO2S/c15-9-11-3-1-2-4-13(11)18-12-7-5-10(6-8-12)14(16)17/h1-8H,(H,16,17)
• InChIKey: KXOKZLLQIKJLJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-cyanophenyl)sulfanyl]benzoic acid
• IUPAC Traditional name: 4-[(2-cyanophenyl)sulfanyl]benzoic acid
• Synonyms: 4-[(2-cyanophenyl)sulfanyl]benzoic acid

Database IDs

• MDL Number: MFCD11528954
• PubChem SID: 180672014
• PubChem CID: 28600811

CALCULATED PROPERTIES

• Acid pKa: 4.035041
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1998048
• LogD (pH = 7.4): 0.5370469
• Log P: 3.6756744
• Molar Refractivity: 71.7199 cm^3
• Polarizability: 27.113682 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 3.808

Product Information

• Purity: 95%