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

• ChemBase ID: 240455
• Molecular Formular: C14H12O2S
• Molecular Mass: 244.30888
• Monoisotopic Mass: 244.05580062
• SMILES: C(=O)(c1ccc(Sc2c(C)cccc2)cc1)O
• Canonical SMILES: Cc1ccccc1Sc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H12O2S/c1-10-4-2-3-5-13(10)17-12-8-6-11(7-9-12)14(15)16/h2-9H,1H3,(H,15,16)
• InChIKey: HWUWVADZGZZEPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04108662
• PubChem SID: 164296365
• PubChem CID: 11172598

CALCULATED PROPERTIES

• Acid pKa: 4.0399346
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8618188
• LogD (pH = 7.4): 1.1972814
• Log P: 4.3329997
• Molar Refractivity: 71.0395 cm^3
• Polarizability: 27.046097 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 4.786

Product Information

• Purity: 95%