2-[(2-phenoxyethyl)sulfanyl]benzoic acid

• ChemBase ID: 37622
• Molecular Formular: C15H14O3S
• Molecular Mass: 274.33486
• Monoisotopic Mass: 274.06636531
• SMILES: c1(C(=O)O)c(SCCOc2ccccc2)cccc1
• Canonical SMILES: OC(=O)c1ccccc1SCCOc1ccccc1
• InChI: InChI=1S/C15H14O3S/c16-15(17)13-8-4-5-9-14(13)19-11-10-18-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,16,17)
• InChIKey: KNXMIOAEXLFVOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-phenoxyethyl)sulfanyl]benzoic acid
• IUPAC Traditional name: 2-[(2-phenoxyethyl)sulfanyl]benzoic acid
• Synonyms: 2-[(2-Phenoxyethyl)thio]benzoic acid

Database IDs

• MDL Number: MFCD09271354
• PubChem SID: 161000929
• PubChem CID: 16489206

CALCULATED PROPERTIES

• Acid pKa: 3.4100318
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5654321
• LogD (pH = 7.4): 0.2430519
• Log P: 3.64341
• Molar Refractivity: 76.8285 cm^3
• Polarizability: 29.65369 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false