methyl 4-[(phenylsulfanyl)methyl]benzoate

• ChemBase ID: 82731
• Molecular Formular: C15H14O2S
• Molecular Mass: 258.33546
• Monoisotopic Mass: 258.07145069
• SMILES: O=C(c1ccc(cc1)CSc1ccccc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)CSc1ccccc1
• InChI: InChI=1S/C15H14O2S/c1-17-15(16)13-9-7-12(8-10-13)11-18-14-5-3-2-4-6-14/h2-10H,11H2,1H3
• InChIKey: RZFYMLIOQNVJHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(phenylsulfanyl)methyl]benzoate
• IUPAC Traditional name: methyl 4-[(phenylsulfanyl)methyl]benzoate
• Synonyms: methyl 4-[(phenylthio)methyl]benzoate

Database IDs

• MDL Number: MFCD00471938
• PubChem SID: 162069850
• PubChem CID: 366566

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.225635
• LogD (pH = 7.4): 4.225635
• Log P: 4.225635
• Molar Refractivity: 75.504 cm^3
• Polarizability: 29.232891 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true