2-(benzylsulfanyl)benzoic acid

• ChemBase ID: 42086
• Molecular Formular: C14H12O2S
• Molecular Mass: 244.30888
• Monoisotopic Mass: 244.05580062
• SMILES: c1(C(=O)O)c(SCc2ccccc2)cccc1
• Canonical SMILES: OC(=O)c1ccccc1SCc1ccccc1
• InChI: InChI=1S/C14H12O2S/c15-14(16)12-8-4-5-9-13(12)17-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)
• InChIKey: IQMZULGMADGDLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylsulfanyl)benzoic acid
• IUPAC Traditional name: 2-(benzylsulfanyl)benzoic acid
• Synonyms: 2-(Benzylsulfanyl)benzenecarboxylic acid

Database IDs

• CAS Number: 1531-80-2
• MDL Number: MFCD00995231
• PubChem SID: 162046849
• PubChem CID: 264182

CALCULATED PROPERTIES

• Acid pKa: 3.4041922
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7961764
• LogD (pH = 7.4): 0.47788876
• Log P: 3.879741
• Molar Refractivity: 70.7349 cm^3
• Polarizability: 27.137125 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182 °C; 180-182°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%